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

C38H42O7 — CID 46845459

IUPAC(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
SMILESC=CCO[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C38H42O7/c1-3-23-41-36-34(43-27-31-19-21-32(40-2)22-20-31)33(39)35(42-24-28-13-7-4-8-14-28)37(44-25-29-15-9-5-10-16-29)38(36)45-26-30-17-11-6-12-18-30/h3-22,33-39H,1,23-27H2,2H3/t33-,34-,35+,36-,37-,38-/m0/s1
InChIKeyKBGZQQIJFIZYMF-ZUQDGUHMSA-N
MW610.75 g/mol
LogP6.28
Rot. Bonds16

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

(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol (PubChem CID 46845459) has the molecular formula C38H42O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is (1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
PubChem CID46845459
Molecular FormulaC38H42O7
Molecular Weight610.75 g/mol
Exact Mass610.29
IUPAC Name(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
SMILESC=CCO[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C38H42O7/c1-3-23-41-36-34(43-27-31-19-21-32(40-2)22-20-31)33(39)35(42-24-28-13-7-4-8-14-28)37(44-25-29-15-9-5-10-16-29)38(36)45-26-30-17-11-6-12-18-30/h3-22,33-39H,1,23-27H2,2H3/t33-,34-,35+,36-,37-,38-/m0/s1
InChIKeyKBGZQQIJFIZYMF-ZUQDGUHMSA-N
XLogP6.28
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387
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
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
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
CID 10502229
(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
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
CID 27531776
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326
(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 11734590
(3aR,4S,5S,6S,7S,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 11877256

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol?
The IUPAC name of (1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol (CID 46845459) is (1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol?
The canonical SMILES for (1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol is C=CCO[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccc(OC)cc1.
What is the InChIKey of (1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol?
The InChIKey is KBGZQQIJFIZYMF-ZUQDGUHMSA-N. The full InChI is InChI=1S/C38H42O7/c1-3-23-41-36-34(43-27-31-19-21-32(40-2)22-20-31)33(39)35(42-24-28-13-7-4-8-14-28)37(44-25-29-15-9-5-10-16-29)38(36)45-26-30-17-11-6-12-18-30/h3-22,33-39H,1,23-27H2,2H3/t33-,34-,35+,36-,37-,38-/m0/s1.
What are the key properties of (1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol?
(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol has a molecular weight of 610.75 g/mol, XLogP of 6.28, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol is sourced from PubChem (CID 46845459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).