4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol

C27H41NO3 — CID 123329421

IUPAC4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol
SMILESC=C1CCC2(C)C(OC)C(C3(C)CCC(O)CC3CCOc3ccccn3)CCC12C
InChIInChI=1S/C27H41NO3/c1-19-9-14-27(4)24(30-5)22(11-15-26(19,27)3)25(2)13-10-21(29)18-20(25)12-17-31-23-8-6-7-16-28-23/h6-8,16,20-22,24,29H,1,9-15,17-18H2,2-5H3
InChIKeyKZCDJCAFMNCUFY-UHFFFAOYSA-N
MW427.63 g/mol
LogP5.81
Rot. Bonds6

About 4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol

4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol (PubChem CID 123329421) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is 4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol
PubChem CID123329421
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Name4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol
SMILESC=C1CCC2(C)C(OC)C(C3(C)CCC(O)CC3CCOc3ccccn3)CCC12C
InChIInChI=1S/C27H41NO3/c1-19-9-14-27(4)24(30-5)22(11-15-26(19,27)3)25(2)13-10-21(29)18-20(25)12-17-31-23-8-6-7-16-28-23/h6-8,16,20-22,24,29H,1,9-15,17-18H2,2-5H3
InChIKeyKZCDJCAFMNCUFY-UHFFFAOYSA-N
XLogP5.81
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol?
The IUPAC name of 4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol (CID 123329421) is 4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol.
What is the SMILES notation for 4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol?
The canonical SMILES for 4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol is C=C1CCC2(C)C(OC)C(C3(C)CCC(O)CC3CCOc3ccccn3)CCC12C.
What is the InChIKey of 4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol?
The InChIKey is KZCDJCAFMNCUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3/c1-19-9-14-27(4)24(30-5)22(11-15-26(19,27)3)25(2)13-10-21(29)18-20(25)12-17-31-23-8-6-7-16-28-23/h6-8,16,20-22,24,29H,1,9-15,17-18H2,2-5H3.
What are the key properties of 4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol?
4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol has a molecular weight of 427.63 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3a,7a-dimethyl-1-methylidene-2,3,4,5,6,7-hexahydroinden-5-yl)-4-methyl-3-(2-pyridin-2-yloxyethyl)cyclohexan-1-ol is sourced from PubChem (CID 123329421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).