(1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol

C36H40O7 — CID 11734590

IUPAC(1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
SMILESCOc1ccc(CO[C@H]2[C@H](CO)[C@@H](O)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C36H40O7/c1-39-30-19-17-29(18-20-30)25-40-33-31(21-37)32(38)34(41-22-26-11-5-2-6-12-26)36(43-24-28-15-9-4-10-16-28)35(33)42-23-27-13-7-3-8-14-27/h2-20,31-38H,21-25H2,1H3/t31-,32-,33+,34?,35-,36-/m1/s1
InChIKeyURVBMXHHDPJSGP-CCWNCRDMSA-N
MW584.71 g/mol
LogP5.32
Rot. Bonds14

About (1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol

(1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol (PubChem CID 11734590) has the molecular formula C36H40O7 and a molecular weight of 584.71 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
PubChem CID11734590
Molecular FormulaC36H40O7
Molecular Weight584.71 g/mol
Exact Mass584.28
IUPAC Name(1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
SMILESCOc1ccc(CO[C@H]2[C@H](CO)[C@@H](O)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C36H40O7/c1-39-30-19-17-29(18-20-30)25-40-33-31(21-37)32(38)34(41-22-26-11-5-2-6-12-26)36(43-24-28-15-9-4-10-16-28)35(33)42-23-27-13-7-3-8-14-27/h2-20,31-38H,21-25H2,1H3/t31-,32-,33+,34?,35-,36-/m1/s1
InChIKeyURVBMXHHDPJSGP-CCWNCRDMSA-N
XLogP5.32
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol with MolForge

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Related Compounds

(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387
(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
CID 10502229
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol?
The IUPAC name of (1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol (CID 11734590) is (1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol?
The canonical SMILES for (1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol is COc1ccc(CO[C@H]2[C@H](CO)[C@@H](O)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol?
The InChIKey is URVBMXHHDPJSGP-CCWNCRDMSA-N. The full InChI is InChI=1S/C36H40O7/c1-39-30-19-17-29(18-20-30)25-40-33-31(21-37)32(38)34(41-22-26-11-5-2-6-12-26)36(43-24-28-15-9-4-10-16-28)35(33)42-23-27-13-7-3-8-14-27/h2-20,31-38H,21-25H2,1H3/t31-,32-,33+,34?,35-,36-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol?
(1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol has a molecular weight of 584.71 g/mol, XLogP of 5.32, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 11734590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).