1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol

C21H32O3 — CID 53341855

IUPAC1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol
SMILESCOc1ccc(CO[C@H]2CCCC[C@]2(C)C(O)CC=C(C)C)cc1
InChIInChI=1S/C21H32O3/c1-16(2)8-13-19(22)21(3)14-6-5-7-20(21)24-15-17-9-11-18(23-4)12-10-17/h8-12,19-20,22H,5-7,13-15H2,1-4H3/t19?,20-,21+/m0/s1
InChIKeyVGCWDIVHWXDVGA-GJGLBJJNSA-N
MW332.48 g/mol
LogP4.88
Rot. Bonds7

About 1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol

1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol (PubChem CID 53341855) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol
PubChem CID53341855
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol
SMILESCOc1ccc(CO[C@H]2CCCC[C@]2(C)C(O)CC=C(C)C)cc1
InChIInChI=1S/C21H32O3/c1-16(2)8-13-19(22)21(3)14-6-5-7-20(21)24-15-17-9-11-18(23-4)12-10-17/h8-12,19-20,22H,5-7,13-15H2,1-4H3/t19?,20-,21+/m0/s1
InChIKeyVGCWDIVHWXDVGA-GJGLBJJNSA-N
XLogP4.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol?
The IUPAC name of 1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol (CID 53341855) is 1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol.
What is the SMILES notation for 1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol?
The canonical SMILES for 1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol is COc1ccc(CO[C@H]2CCCC[C@]2(C)C(O)CC=C(C)C)cc1.
What is the InChIKey of 1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol?
The InChIKey is VGCWDIVHWXDVGA-GJGLBJJNSA-N. The full InChI is InChI=1S/C21H32O3/c1-16(2)8-13-19(22)21(3)14-6-5-7-20(21)24-15-17-9-11-18(23-4)12-10-17/h8-12,19-20,22H,5-7,13-15H2,1-4H3/t19?,20-,21+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol?
1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol has a molecular weight of 332.48 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol is sourced from PubChem (CID 53341855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).