1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene

C41H46O7 — CID 10604284

IUPAC1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
SMILESC=CCO[C@@H]1[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccccc2)[C@@H](OCC=C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H46O7/c1-4-25-43-36-38(45-27-31-15-9-6-10-16-31)39(46-28-32-17-11-7-12-18-32)37(44-26-5-2)41(40(36)47-29-33-19-13-8-14-20-33)48-30-34-21-23-35(42-3)24-22-34/h4-24,36-41H,1-2,25-30H2,3H3/t36-,37-,38-,39+,40+,41+/m0/s1
InChIKeySYMSOIVQKDRPAF-PDTDBKHHSA-N
MW650.81 g/mol
LogP7.49
Rot. Bonds19

About 1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene

1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene (PubChem CID 10604284) has the molecular formula C41H46O7 and a molecular weight of 650.81 g/mol. Its IUPAC name is 1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
PubChem CID10604284
Molecular FormulaC41H46O7
Molecular Weight650.81 g/mol
Exact Mass650.32
IUPAC Name1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
SMILESC=CCO[C@@H]1[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccccc2)[C@@H](OCC=C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H46O7/c1-4-25-43-36-38(45-27-31-15-9-6-10-16-31)39(46-28-32-17-11-7-12-18-32)37(44-26-5-2)41(40(36)47-29-33-19-13-8-14-20-33)48-30-34-21-23-35(42-3)24-22-34/h4-24,36-41H,1-2,25-30H2,3H3/t36-,37-,38-,39+,40+,41+/m0/s1
InChIKeySYMSOIVQKDRPAF-PDTDBKHHSA-N
XLogP7.49
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.81
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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]-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-[[(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]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
CID 10502229
(2R,3S,4S,5R,6R)-2-[(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11217034
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
CID 27531776

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene?
The IUPAC name of 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) is 1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene.
What is the SMILES notation for 1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene?
The canonical SMILES for 1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene is C=CCO[C@@H]1[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccccc2)[C@@H](OCC=C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene?
The InChIKey is SYMSOIVQKDRPAF-PDTDBKHHSA-N. The full InChI is InChI=1S/C41H46O7/c1-4-25-43-36-38(45-27-31-15-9-6-10-16-31)39(46-28-32-17-11-7-12-18-32)37(44-26-5-2)41(40(36)47-29-33-19-13-8-14-20-33)48-30-34-21-23-35(42-3)24-22-34/h4-24,36-41H,1-2,25-30H2,3H3/t36-,37-,38-,39+,40+,41+/m0/s1.
What are the key properties of 1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene?
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene has a molecular weight of 650.81 g/mol, XLogP of 7.49, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene is sourced from PubChem (CID 10604284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).