(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol

C31H36O7 — CID 11060387

IUPAC(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
SMILESC=CCO[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C(O)[C@@H](O)[C@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C31H36O7/c1-3-18-35-30-28(37-21-24-14-16-25(34-2)17-15-24)26(32)27(33)29(36-19-22-10-6-4-7-11-22)31(30)38-20-23-12-8-5-9-13-23/h3-17,26-33H,1,18-21H2,2H3/t26-,27?,28-,29-,30+,31+/m1/s1
InChIKeyQAVLDZXIVZZZSL-INECISDDSA-N
MW520.62 g/mol
LogP4.06
Rot. Bonds13

About (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol

(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol (PubChem CID 11060387) has the molecular formula C31H36O7 and a molecular weight of 520.62 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
PubChem CID11060387
Molecular FormulaC31H36O7
Molecular Weight520.62 g/mol
Exact Mass520.25
IUPAC Name(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
SMILESC=CCO[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C(O)[C@@H](O)[C@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C31H36O7/c1-3-18-35-30-28(37-21-24-14-16-25(34-2)17-15-24)26(32)27(33)29(36-19-22-10-6-4-7-11-22)31(30)38-20-23-12-8-5-9-13-23/h3-17,26-33H,1,18-21H2,2H3/t26-,27?,28-,29-,30+,31+/m1/s1
InChIKeyQAVLDZXIVZZZSL-INECISDDSA-N
XLogP4.06
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
CID 10502229
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,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326
(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
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,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol (CID 11060387) is (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol is C=CCO[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C(O)[C@@H](O)[C@H]1OCc1ccc(OC)cc1.
What is the InChIKey of (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol?
The InChIKey is QAVLDZXIVZZZSL-INECISDDSA-N. The full InChI is InChI=1S/C31H36O7/c1-3-18-35-30-28(37-21-24-14-16-25(34-2)17-15-24)26(32)27(33)29(36-19-22-10-6-4-7-11-22)31(30)38-20-23-12-8-5-9-13-23/h3-17,26-33H,1,18-21H2,2H3/t26-,27?,28-,29-,30+,31+/m1/s1.
What are the key properties of (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol?
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol has a molecular weight of 520.62 g/mol, XLogP of 4.06, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol is sourced from PubChem (CID 11060387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).