(3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol

C32H40O6 — CID 134830931

IUPAC(3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
SMILESCCCC[C@]1(O)C(COCc2ccccc2)O[C@H](OC)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C32H40O6/c1-3-4-20-32(33)28(24-35-21-25-14-8-5-9-15-25)38-31(34-2)29(36-22-26-16-10-6-11-17-26)30(32)37-23-27-18-12-7-13-19-27/h5-19,28-31,33H,3-4,20-24H2,1-2H3/t28?,29?,30?,31-,32-/m0/s1
InChIKeyRYFQJSKBDWRHNW-PFPYMUTBSA-N
MW520.67 g/mol
LogP5.67
Rot. Bonds14

About (3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol

(3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 134830931) has the molecular formula C32H40O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is (3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
PubChem CID134830931
Molecular FormulaC32H40O6
Molecular Weight520.67 g/mol
Exact Mass520.28
IUPAC Name(3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
SMILESCCCC[C@]1(O)C(COCc2ccccc2)O[C@H](OC)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C32H40O6/c1-3-4-20-32(33)28(24-35-21-25-14-8-5-9-15-25)38-31(34-2)29(36-22-26-16-10-6-11-17-26)30(32)37-23-27-18-12-7-13-19-27/h5-19,28-31,33H,3-4,20-24H2,1-2H3/t28?,29?,30?,31-,32-/m0/s1
InChIKeyRYFQJSKBDWRHNW-PFPYMUTBSA-N
XLogP5.67
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 134831014
(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10863561
(3R,4S,5S)-2-[[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxymethyl]-3,4-dimethoxy-5-octoxyoxolane
CID 25085916
(2R,3R,4R,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101487337
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(2S,3S,4S,5R,6R)-2-methoxy-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 102027655
(1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol
CID 46854914
trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol
CID 102349727

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol (CID 134830931) is (3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol is CCCC[C@]1(O)C(COCc2ccccc2)O[C@H](OC)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is RYFQJSKBDWRHNW-PFPYMUTBSA-N. The full InChI is InChI=1S/C32H40O6/c1-3-4-20-32(33)28(24-35-21-25-14-8-5-9-15-25)38-31(34-2)29(36-22-26-16-10-6-11-17-26)30(32)37-23-27-18-12-7-13-19-27/h5-19,28-31,33H,3-4,20-24H2,1-2H3/t28?,29?,30?,31-,32-/m0/s1.
What are the key properties of (3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol?
(3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 520.67 g/mol, XLogP of 5.67, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 134830931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).