benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate

C165H205F3N2O35S — CID 167573850

About benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate

benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate (PubChem CID 167573850) has the molecular formula C165H205F3N2O35S and a molecular weight of 2865.49 g/mol. Its IUPAC name is benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate
• PubChem CID: 167573850
• Molecular Formula: C165H205F3N2O35S
• Molecular Weight: 2865.49 g/mol
• Exact Mass: 2863.40
• IUPAC Name: benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate
• SMILES: C=CCOC(=O)NC1C(O)[C@@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)O[C@H]1O[C@@H]1CC(C(=O)OC)C[C@@H](CC)C1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1.C=CCOC(=O)NC1C(O[C@@H](CC2CCCCC2)C(C)=O)[C@@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)O[C@H]1O[C@@H]1CC(C(=O)OC)C[C@@H](CC)C1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1.O=C(OCc1ccccc1)[C@@H](CC1CCCCC1)OS(=O)(=O)C(F)(F)F.O=C(OCc1ccccc1)[C@H](O)CC1CCCCC1
• InChI: InChI=1S/C71H89NO14.C61H73NO13.C17H21F3O5S.C16H22O3/c1-8-39-78-70(76)72-61-65(83-58(48(5)73)40-50-25-15-10-16-26-50)62(74)60(45-81-71(55-31-21-13-22-32-55,56-33-23-14-24-34-56)57-37-35-46(3)36-38-57)85-68(61)84-59-42-54(67(75)77-7)41-53(9-2)64(59)86-69-66(80-44-52-29-19-12-20-30-52)63(47(4)49(6)82-69)79-43-51-27-17-11-18-28-51;1-7-33-68-60(66)62-51-53(64)52(63)50(38-71-61(46-25-17-11-18-26-46,47-27-19-12-20-28-47)48-31-29-39(3)30-32-48)74-58(51)73-49-35-45(57(65)67-6)34-44(8-2)55(49)75-59-56(70-37-43-23-15-10-16-24-43)54(40(4)41(5)72-59)69-36-42-21-13-9-14-22-42;18-17(19,20)26(22,23)25-15(11-13-7-3-1-4-8-13)16(21)24-12-14-9-5-2-6-10-14;17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14/h8,11-14,17-24,27-38,47,49-50,53-54,58-66,68-69,74H,1,9-10,15-16,25-26,39-45H2,2-7H3,(H,72,76);7,9-32,40-41,44-45,49-56,58-59,63-64H,1,8,33-38H2,2-6H3,(H,62,66);2,5-6,9-10,13,15H,1,3-4,7-8,11-12H2;2,5-6,9-10,13,15,17H,1,3-4,7-8,11-12H2/t47-,49?,53-,54?,58+,59-,60+,61?,62+,63+,64?,65?,66?,68-,69+;40-,41?,44-,45?,49-,50+,51?,52+,53?,54+,55?,56?,58-,59+;2*15-/m1111/s1
• InChIKey: GGNIJEUPKCDTFV-LMMFPDEESA-N
• XLogP: 27.87
• TPSA: 461.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 59
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2865.49
LogP ≤ 5	27.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate?

The IUPAC name of benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate (CID 167573850) is benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate.

What is the SMILES notation for benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate?

The canonical SMILES for benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate is C=CCOC(=O)NC1C(O)[C@@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)O[C@H]1O[C@@H]1CC(C(=O)OC)C[C@@H](CC)C1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1.C=CCOC(=O)NC1C(O[C@@H](CC2CCCCC2)C(C)=O)[C@@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)O[C@H]1O[C@@H]1CC(C(=O)OC)C[C@@H](CC)C1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1.O=C(OCc1ccccc1)[C@@H](CC1CCCCC1)OS(=O)(=O)C(F)(F)F.O=C(OCc1ccccc1)[C@H](O)CC1CCCCC1.

What is the InChIKey of benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate?

The InChIKey is GGNIJEUPKCDTFV-LMMFPDEESA-N. The full InChI is InChI=1S/C71H89NO14.C61H73NO13.C17H21F3O5S.C16H22O3/c1-8-39-78-70(76)72-61-65(83-58(48(5)73)40-50-25-15-10-16-26-50)62(74)60(45-81-71(55-31-21-13-22-32-55,56-33-23-14-24-34-56)57-37-35-46(3)36-38-57)85-68(61)84-59-42-54(67(75)77-7)41-53(9-2)64(59)86-69-66(80-44-52-29-19-12-20-30-52)63(47(4)49(6)82-69)79-43-51-27-17-11-18-28-51;1-7-33-68-60(66)62-51-53(64)52(63)50(38-71-61(46-25-17-11-18-26-46,47-27-19-12-20-28-47)48-31-29-39(3)30-32-48)74-58(51)73-49-35-45(57(65)67-6)34-44(8-2)55(49)75-59-56(70-37-43-23-15-10-16-24-43)54(40(4)41(5)72-59)69-36-42-21-13-9-14-22-42;18-17(19,20)26(22,23)25-15(11-13-7-3-1-4-8-13)16(21)24-12-14-9-5-2-6-10-14;17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14/h8,11-14,17-24,27-38,47,49-50,53-54,58-66,68-69,74H,1,9-10,15-16,25-26,39-45H2,2-7H3,(H,72,76);7,9-32,40-41,44-45,49-56,58-59,63-64H,1,8,33-38H2,2-6H3,(H,62,66);2,5-6,9-10,13,15H,1,3-4,7-8,11-12H2;2,5-6,9-10,13,15,17H,1,3-4,7-8,11-12H2/t47-,49?,53-,54?,58+,59-,60+,61?,62+,63+,64?,65?,66?,68-,69+;40-,41?,44-,45?,49-,50+,51?,52+,53?,54+,55?,56?,58-,59+;2*15-/m1111/s1.

What are the key properties of benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate?

benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate has a molecular weight of 2865.49 g/mol, XLogP of 27.87, 59 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate;benzyl (2R)-3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]oxy-5-hydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate;cis-methyl (3R,5R)-3-[(2R,5R,6S)-4,5-dihydroxy-6-[[(4-methylphenyl)-diphenylmethoxy]methyl]-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 167573850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).