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

C30H42O3 — CID 69490356

IUPAC(E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol
SMILESCCc1cc(C2(CCc3ccc(CO)c(CO)c3)CCCC2)ccc1/C=C/C(O)C(C)(C)C
InChIInChI=1S/C30H42O3/c1-5-23-19-27(12-10-24(23)11-13-28(33)29(2,3)4)30(15-6-7-16-30)17-14-22-8-9-25(20-31)26(18-22)21-32/h8-13,18-19,28,31-33H,5-7,14-17,20-21H2,1-4H3/b13-11+
InChIKeyIMCXPUFWVLTNFP-ACCUITESSA-N
MW450.66 g/mol
LogP6.10
Rot. Bonds9

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

(E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol (PubChem CID 69490356) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is (E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol
PubChem CID69490356
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name(E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol
SMILESCCc1cc(C2(CCc3ccc(CO)c(CO)c3)CCCC2)ccc1/C=C/C(O)C(C)(C)C
InChIInChI=1S/C30H42O3/c1-5-23-19-27(12-10-24(23)11-13-28(33)29(2,3)4)30(15-6-7-16-30)17-14-22-8-9-25(20-31)26(18-22)21-32/h8-13,18-19,28,31-33H,5-7,14-17,20-21H2,1-4H3/b13-11+
InChIKeyIMCXPUFWVLTNFP-ACCUITESSA-N
XLogP6.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol?
The IUPAC name of (E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol (CID 69490356) is (E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol.
What is the SMILES notation for (E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol?
The canonical SMILES for (E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol is CCc1cc(C2(CCc3ccc(CO)c(CO)c3)CCCC2)ccc1/C=C/C(O)C(C)(C)C.
What is the InChIKey of (E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol?
The InChIKey is IMCXPUFWVLTNFP-ACCUITESSA-N. The full InChI is InChI=1S/C30H42O3/c1-5-23-19-27(12-10-24(23)11-13-28(33)29(2,3)4)30(15-6-7-16-30)17-14-22-8-9-25(20-31)26(18-22)21-32/h8-13,18-19,28,31-33H,5-7,14-17,20-21H2,1-4H3/b13-11+.
What are the key properties of (E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol?
(E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol has a molecular weight of 450.66 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol is sourced from PubChem (CID 69490356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).