(1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol

C25H40O2 — CID 57384417

IUPAC(1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol
SMILESC=CC[C@@H]1CC[C@@H](O)C[C@H]1c1ccc(C(C)(C)CCCCCC)cc1OC
InChIInChI=1S/C25H40O2/c1-6-8-9-10-16-25(3,4)20-13-15-22(24(17-20)27-5)23-18-21(26)14-12-19(23)11-7-2/h7,13,15,17,19,21,23,26H,2,6,8-12,14,16,18H2,1,3-5H3/t19-,21-,23-/m1/s1
InChIKeyDUWKIPDVCFJFQP-KJXAQDMKSA-N
MW372.59 g/mol
LogP6.76
Rot. Bonds10

About (1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol

(1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol (PubChem CID 57384417) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is (1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol
PubChem CID57384417
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name(1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol
SMILESC=CC[C@@H]1CC[C@@H](O)C[C@H]1c1ccc(C(C)(C)CCCCCC)cc1OC
InChIInChI=1S/C25H40O2/c1-6-8-9-10-16-25(3,4)20-13-15-22(24(17-20)27-5)23-18-21(26)14-12-19(23)11-7-2/h7,13,15,17,19,21,23,26H,2,6,8-12,14,16,18H2,1,3-5H3/t19-,21-,23-/m1/s1
InChIKeyDUWKIPDVCFJFQP-KJXAQDMKSA-N
XLogP6.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol?
The IUPAC name of (1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol (CID 57384417) is (1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol.
What is the SMILES notation for (1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol?
The canonical SMILES for (1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol is C=CC[C@@H]1CC[C@@H](O)C[C@H]1c1ccc(C(C)(C)CCCCCC)cc1OC.
What is the InChIKey of (1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol?
The InChIKey is DUWKIPDVCFJFQP-KJXAQDMKSA-N. The full InChI is InChI=1S/C25H40O2/c1-6-8-9-10-16-25(3,4)20-13-15-22(24(17-20)27-5)23-18-21(26)14-12-19(23)11-7-2/h7,13,15,17,19,21,23,26H,2,6,8-12,14,16,18H2,1,3-5H3/t19-,21-,23-/m1/s1.
What are the key properties of (1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol?
(1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol has a molecular weight of 372.59 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol is sourced from PubChem (CID 57384417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).