(3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate

C142H160O29 — CID 91576548

IUPAC(3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
SMILESCC1[C@H](C)OC(COCc2ccccc2)[C@@H](O)[C@H]1OCc1ccccc1.CCCCCO[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1CO[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)C1C.CCCCCO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O
InChIInChI=1S/C88H92O19.C32H40O6.C22H28O4/c1-3-4-32-51-95-87-71(76(97-55-65-39-20-8-21-40-65)77(98-56-66-41-22-9-23-42-66)72(102-87)58-93-52-62-33-14-5-15-34-62)57-100-86-61(2)75(96-54-64-37-18-7-19-38-64)78(73(101-86)59-94-53-63-35-16-6-17-36-63)107-88-81(106-85(92)70-49-30-13-31-50-70)80(105-84(91)69-47-28-12-29-48-69)79(104-83(90)68-45-26-11-27-46-68)74(103-88)60-99-82(89)67-43-24-10-25-44-67;1-2-3-13-20-35-32-29(33)31(37-23-27-18-11-6-12-19-27)30(36-22-26-16-9-5-10-17-26)28(38-32)24-34-21-25-14-7-4-8-15-25;1-16-17(2)26-20(15-24-13-18-9-5-3-6-10-18)21(23)22(16)25-14-19-11-7-4-8-12-19/h5-31,33-50,61,71-81,86-88H,3-4,32,51-60H2,1-2H3;4-12,14-19,28-33H,2-3,13,20-24H2,1H3;3-12,16-17,20-23H,13-15H2,1-2H3/t61?,71?,72?,73?,74?,75-,76+,77+,78+,79-,80-,81?,86+,87-,88-;28?,29?,30-,31+,32-;16?,17-,20?,21+,22-/m000/s1
InChIKeyDVZMWXYSBFBTCO-FRYNRKHVSA-N
MW2330.81 g/mol
LogP23.99
Rot. Bonds58

About (3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate

(3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 91576548) has the molecular formula C142H160O29 and a molecular weight of 2330.81 g/mol. Its IUPAC name is (3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name(3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID91576548
Molecular FormulaC142H160O29
Molecular Weight2330.81 g/mol
Exact Mass2329.10
IUPAC Name(3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
SMILESCC1[C@H](C)OC(COCc2ccccc2)[C@@H](O)[C@H]1OCc1ccccc1.CCCCCO[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1CO[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)C1C.CCCCCO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O
InChIInChI=1S/C88H92O19.C32H40O6.C22H28O4/c1-3-4-32-51-95-87-71(76(97-55-65-39-20-8-21-40-65)77(98-56-66-41-22-9-23-42-66)72(102-87)58-93-52-62-33-14-5-15-34-62)57-100-86-61(2)75(96-54-64-37-18-7-19-38-64)78(73(101-86)59-94-53-63-35-16-6-17-36-63)107-88-81(106-85(92)70-49-30-13-31-50-70)80(105-84(91)69-47-28-12-29-48-69)79(104-83(90)68-45-26-11-27-46-68)74(103-88)60-99-82(89)67-43-24-10-25-44-67;1-2-3-13-20-35-32-29(33)31(37-23-27-18-11-6-12-19-27)30(36-22-26-16-9-5-10-17-26)28(38-32)24-34-21-25-14-7-4-8-15-25;1-16-17(2)26-20(15-24-13-18-9-5-3-6-10-18)21(23)22(16)25-14-19-11-7-4-8-12-19/h5-31,33-50,61,71-81,86-88H,3-4,32,51-60H2,1-2H3;4-12,14-19,28-33H,2-3,13,20-24H2,1H3;3-12,16-17,20-23H,13-15H2,1-2H3/t61?,71?,72?,73?,74?,75-,76+,77+,78+,79-,80-,81?,86+,87-,88-;28?,29?,30-,31+,32-;16?,17-,20?,21+,22-/m000/s1
InChIKeyDVZMWXYSBFBTCO-FRYNRKHVSA-N
XLogP23.99
TPSA321.03 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds58
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002330.81
LogP ≤ 523.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101468827
[4,5-dibenzoyloxy-6-methyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 21020160
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-decoxy-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11967169
[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 158059759
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102251619
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794
[(2R,3S,4S,5S,6R)-3,5-dibenzoyloxy-4-hydroxy-6-[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 90897429
[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 140517971
[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 132527544
[(2S,3R,4S,5R,6R)-4-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-3-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 102394562
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of (3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate (CID 91576548) is (3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for (3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for (3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate is CC1[C@H](C)OC(COCc2ccccc2)[C@@H](O)[C@H]1OCc1ccccc1.CCCCCO[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1CO[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)C1C.CCCCCO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O.
What is the InChIKey of (3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is DVZMWXYSBFBTCO-FRYNRKHVSA-N. The full InChI is InChI=1S/C88H92O19.C32H40O6.C22H28O4/c1-3-4-32-51-95-87-71(76(97-55-65-39-20-8-21-40-65)77(98-56-66-41-22-9-23-42-66)72(102-87)58-93-52-62-33-14-5-15-34-62)57-100-86-61(2)75(96-54-64-37-18-7-19-38-64)78(73(101-86)59-94-53-63-35-16-6-17-36-63)107-88-81(106-85(92)70-49-30-13-31-50-70)80(105-84(91)69-47-28-12-29-48-69)79(104-83(90)68-45-26-11-27-46-68)74(103-88)60-99-82(89)67-43-24-10-25-44-67;1-2-3-13-20-35-32-29(33)31(37-23-27-18-11-6-12-19-27)30(36-22-26-16-9-5-10-17-26)28(38-32)24-34-21-25-14-7-4-8-15-25;1-16-17(2)26-20(15-24-13-18-9-5-3-6-10-18)21(23)22(16)25-14-19-11-7-4-8-12-19/h5-31,33-50,61,71-81,86-88H,3-4,32,51-60H2,1-2H3;4-12,14-19,28-33H,2-3,13,20-24H2,1H3;3-12,16-17,20-23H,13-15H2,1-2H3/t61?,71?,72?,73?,74?,75-,76+,77+,78+,79-,80-,81?,86+,87-,88-;28?,29?,30-,31+,32-;16?,17-,20?,21+,22-/m000/s1.
What are the key properties of (3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?
(3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 2330.81 g/mol, XLogP of 23.99, 58 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 91576548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).