(1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol

C24H30O4 — CID 101016068

IUPAC(1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol
SMILESCOc1ccc(CO[C@@H]2C/C(=C/COCc3ccccc3)C[C@@H](O)[C@@H]2C)cc1
InChIInChI=1S/C24H30O4/c1-18-23(25)14-21(12-13-27-16-19-6-4-3-5-7-19)15-24(18)28-17-20-8-10-22(26-2)11-9-20/h3-12,18,23-25H,13-17H2,1-2H3/b21-12+/t18-,23+,24+/m0/s1
InChIKeyBTWSPAHFTIMBBO-SEEWTNEOSA-N
MW382.50 g/mol
LogP4.51
Rot. Bonds8

About (1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol

(1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol (PubChem CID 101016068) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is (1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol
PubChem CID101016068
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name(1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol
SMILESCOc1ccc(CO[C@@H]2C/C(=C/COCc3ccccc3)C[C@@H](O)[C@@H]2C)cc1
InChIInChI=1S/C24H30O4/c1-18-23(25)14-21(12-13-27-16-19-6-4-3-5-7-19)15-24(18)28-17-20-8-10-22(26-2)11-9-20/h3-12,18,23-25H,13-17H2,1-2H3/b21-12+/t18-,23+,24+/m0/s1
InChIKeyBTWSPAHFTIMBBO-SEEWTNEOSA-N
XLogP4.51
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,4R)-2-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)cyclohexan-1-ol
CID 90854427
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,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
(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
(1R,3R,5S)-2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)cyclohexan-1-ol
CID 146033980
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
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365
(1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 11734590

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol?
The IUPAC name of (1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol (CID 101016068) is (1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol.
What is the SMILES notation for (1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol?
The canonical SMILES for (1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol is COc1ccc(CO[C@@H]2C/C(=C/COCc3ccccc3)C[C@@H](O)[C@@H]2C)cc1.
What is the InChIKey of (1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol?
The InChIKey is BTWSPAHFTIMBBO-SEEWTNEOSA-N. The full InChI is InChI=1S/C24H30O4/c1-18-23(25)14-21(12-13-27-16-19-6-4-3-5-7-19)15-24(18)28-17-20-8-10-22(26-2)11-9-20/h3-12,18,23-25H,13-17H2,1-2H3/b21-12+/t18-,23+,24+/m0/s1.
What are the key properties of (1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol?
(1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol has a molecular weight of 382.50 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol is sourced from PubChem (CID 101016068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).