cis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol

C21H34O2 — CID 46918944

IUPACcis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol
SMILESCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(OC)c1
InChIInChI=1S/C21H34O2/c1-5-6-7-13-21(2,3)17-11-12-19(20(15-17)23-4)16-9-8-10-18(22)14-16/h11-12,15-16,18,22H,5-10,13-14H2,1-4H3/t16-,18+/m0/s1
InChIKeyGZSDLXNECOWUFY-FUHWJXTLSA-N
MW318.50 g/mol
LogP5.57
Rot. Bonds7

About cis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol

cis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol (PubChem CID 46918944) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is cis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol
PubChem CID46918944
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namecis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol
SMILESCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(OC)c1
InChIInChI=1S/C21H34O2/c1-5-6-7-13-21(2,3)17-11-12-19(20(15-17)23-4)16-9-8-10-18(22)14-16/h11-12,15-16,18,22H,5-10,13-14H2,1-4H3/t16-,18+/m0/s1
InChIKeyGZSDLXNECOWUFY-FUHWJXTLSA-N
XLogP5.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol?
The IUPAC name of cis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol (CID 46918944) is cis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol is CCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(OC)c1.
What is the InChIKey of cis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol?
The InChIKey is GZSDLXNECOWUFY-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H34O2/c1-5-6-7-13-21(2,3)17-11-12-19(20(15-17)23-4)16-9-8-10-18(22)14-16/h11-12,15-16,18,22H,5-10,13-14H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol?
cis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol has a molecular weight of 318.50 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[2-methoxy-4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol is sourced from PubChem (CID 46918944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).