(1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol

C30H34O3 — CID 177455913

IUPAC(1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol
SMILESC/C(=C1\CC(COCc2ccccc2)(COCc2ccccc2)C[C@]1(C)O)c1ccccc1
InChIInChI=1S/C30H34O3/c1-24(27-16-10-5-11-17-27)28-18-30(21-29(28,2)31,22-32-19-25-12-6-3-7-13-25)23-33-20-26-14-8-4-9-15-26/h3-17,31H,18-23H2,1-2H3/b28-24-/t29-/m0/s1
InChIKeyYRBYKDCOGRRKIA-BGYDQRQMSA-N
MW442.60 g/mol
LogP6.42
Rot. Bonds9

About (1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol

(1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol (PubChem CID 177455913) has the molecular formula C30H34O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is (1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol
PubChem CID177455913
Molecular FormulaC30H34O3
Molecular Weight442.60 g/mol
Exact Mass442.25
IUPAC Name(1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol
SMILESC/C(=C1\CC(COCc2ccccc2)(COCc2ccccc2)C[C@]1(C)O)c1ccccc1
InChIInChI=1S/C30H34O3/c1-24(27-16-10-5-11-17-27)28-18-30(21-29(28,2)31,22-32-19-25-12-6-3-7-13-25)23-33-20-26-14-8-4-9-15-26/h3-17,31H,18-23H2,1-2H3/b28-24-/t29-/m0/s1
InChIKeyYRBYKDCOGRRKIA-BGYDQRQMSA-N
XLogP6.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol?
The IUPAC name of (1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol (CID 177455913) is (1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol is C/C(=C1\CC(COCc2ccccc2)(COCc2ccccc2)C[C@]1(C)O)c1ccccc1.
What is the InChIKey of (1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol?
The InChIKey is YRBYKDCOGRRKIA-BGYDQRQMSA-N. The full InChI is InChI=1S/C30H34O3/c1-24(27-16-10-5-11-17-27)28-18-30(21-29(28,2)31,22-32-19-25-12-6-3-7-13-25)23-33-20-26-14-8-4-9-15-26/h3-17,31H,18-23H2,1-2H3/b28-24-/t29-/m0/s1.
What are the key properties of (1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol?
(1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol has a molecular weight of 442.60 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 177455913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).