1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol

C29H40O3 — CID 69491932

IUPAC1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol
SMILESCc1cc(C2(CCc3ccc(CO)c(CO)c3)CCCC2)ccc1C=CC(O)C(C)(C)C
InChIInChI=1S/C29H40O3/c1-21-17-26(11-9-23(21)10-12-27(32)28(2,3)4)29(14-5-6-15-29)16-13-22-7-8-24(19-30)25(18-22)20-31/h7-12,17-18,27,30-32H,5-6,13-16,19-20H2,1-4H3
InChIKeyPNOLMGKEYXPIDU-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.84
Rot. Bonds8

About 1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol

1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol (PubChem CID 69491932) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol.

Molecular Properties

Compound Name1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol
PubChem CID69491932
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol
SMILESCc1cc(C2(CCc3ccc(CO)c(CO)c3)CCCC2)ccc1C=CC(O)C(C)(C)C
InChIInChI=1S/C29H40O3/c1-21-17-26(11-9-23(21)10-12-27(32)28(2,3)4)29(14-5-6-15-29)16-13-22-7-8-24(19-30)25(18-22)20-31/h7-12,17-18,27,30-32H,5-6,13-16,19-20H2,1-4H3
InChIKeyPNOLMGKEYXPIDU-UHFFFAOYSA-N
XLogP5.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol with MolForge

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Related Compounds

(E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol
CID 69490356
[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol
CID 69490505
[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol
CID 69490055
(E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol
CID 10344902
1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol
CID 69491795
[4-[3-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]propyl]phenyl]methanediol
CID 69492068
N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline
CID 57235542
1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-4-methylpentan-3-ol
CID 10451827
1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenoxy]-3-methylbutan-2-ol
CID 11741732
(E,3R)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 38988294
[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol
CID 170497372
[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol
CID 170499067

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol?
The IUPAC name of 1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol (CID 69491932) is 1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol.
What is the SMILES notation for 1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol?
The canonical SMILES for 1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol is Cc1cc(C2(CCc3ccc(CO)c(CO)c3)CCCC2)ccc1C=CC(O)C(C)(C)C.
What is the InChIKey of 1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol?
The InChIKey is PNOLMGKEYXPIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O3/c1-21-17-26(11-9-23(21)10-12-27(32)28(2,3)4)29(14-5-6-15-29)16-13-22-7-8-24(19-30)25(18-22)20-31/h7-12,17-18,27,30-32H,5-6,13-16,19-20H2,1-4H3.
What are the key properties of 1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol?
1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol has a molecular weight of 436.64 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol is sourced from PubChem (CID 69491932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).