cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate

C63H86O13 — CID 167552116

IUPACcis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate
SMILESCCC1CC(C(=O)OC)C[C@@H](C)C1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1.CC[C@@H]1CC(C(=O)OC)C[C@@H](O)C1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C32H44O6.C31H42O7/c1-6-26-18-27(31(33)34-5)17-21(2)28(26)38-32-30(36-20-25-15-11-8-12-16-25)29(22(3)23(4)37-32)35-19-24-13-9-7-10-14-24;1-5-24-16-25(30(33)34-4)17-26(32)28(24)38-31-29(36-19-23-14-10-7-11-15-23)27(20(2)21(3)37-31)35-18-22-12-8-6-9-13-22/h7-16,21-23,26-30,32H,6,17-20H2,1-5H3;6-15,20-21,24-29,31-32H,5,16-19H2,1-4H3/t21-,22-,23?,26?,27?,28?,29+,30?,32+;20-,21?,24-,25?,26-,27+,28?,29?,31+/m11/s1
InChIKeyCNVLXOQDHHVGFH-NLCKCHIUSA-N
MW1051.37 g/mol
LogP11.06
Rot. Bonds20

About cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate

cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate (PubChem CID 167552116) has the molecular formula C63H86O13 and a molecular weight of 1051.37 g/mol. Its IUPAC name is cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate
PubChem CID167552116
Molecular FormulaC63H86O13
Molecular Weight1051.37 g/mol
Exact Mass1050.61
IUPAC Namecis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate
SMILESCCC1CC(C(=O)OC)C[C@@H](C)C1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1.CC[C@@H]1CC(C(=O)OC)C[C@@H](O)C1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C32H44O6.C31H42O7/c1-6-26-18-27(31(33)34-5)17-21(2)28(26)38-32-30(36-20-25-15-11-8-12-16-25)29(22(3)23(4)37-32)35-19-24-13-9-7-10-14-24;1-5-24-16-25(30(33)34-4)17-26(32)28(24)38-31-29(36-19-23-14-10-7-11-15-23)27(20(2)21(3)37-31)35-18-22-12-8-6-9-13-22/h7-16,21-23,26-30,32H,6,17-20H2,1-5H3;6-15,20-21,24-29,31-32H,5,16-19H2,1-4H3/t21-,22-,23?,26?,27?,28?,29+,30?,32+;20-,21?,24-,25?,26-,27+,28?,29?,31+/m11/s1
InChIKeyCNVLXOQDHHVGFH-NLCKCHIUSA-N
XLogP11.06
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.37
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate
CID 164950405
2-(2-hydroxy-5,6-dimethyl-3-phenylmethoxyoxan-4-yl)oxy-5,6-dimethyl-3-phenylmethoxyoxan-4-ol
CID 162141077
[(4S,5S)-4-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 70841927
propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
CID 154734785
benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate
CID 118439311
6-methyl-2-[6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxy-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 163088861
[(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 70905902
[(2S,3R,4S,5R,6R)-2-[[(1S,2R,4R,5R,6S)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-5,6-dimethyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118517814
6-(4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl)oxy-2-methyl-5-phenylmethoxyoxane-3,4-diol
CID 163040985
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578
(2S,3R,4S,5S,6S)-2-methoxy-3,6-dimethyl-4,5-bis(phenylmethoxy)oxane
CID 101084326
3-methyl-2-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
CID 118424571

Frequently Asked Questions

What is the IUPAC name of cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate (CID 167552116) is cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate is CCC1CC(C(=O)OC)C[C@@H](C)C1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1.CC[C@@H]1CC(C(=O)OC)C[C@@H](O)C1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate?
The InChIKey is CNVLXOQDHHVGFH-NLCKCHIUSA-N. The full InChI is InChI=1S/C32H44O6.C31H42O7/c1-6-26-18-27(31(33)34-5)17-21(2)28(26)38-32-30(36-20-25-15-11-8-12-16-25)29(22(3)23(4)37-32)35-19-24-13-9-7-10-14-24;1-5-24-16-25(30(33)34-4)17-26(32)28(24)38-31-29(36-19-23-14-10-7-11-15-23)27(20(2)21(3)37-31)35-18-22-12-8-6-9-13-22/h7-16,21-23,26-30,32H,6,17-20H2,1-5H3;6-15,20-21,24-29,31-32H,5,16-19H2,1-4H3/t21-,22-,23?,26?,27?,28?,29+,30?,32+;20-,21?,24-,25?,26-,27+,28?,29?,31+/m11/s1.
What are the key properties of cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate?
cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate has a molecular weight of 1051.37 g/mol, XLogP of 11.06, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 167552116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).