(3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one

C28H40O4 — CID 25155861

IUPAC(3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one
SMILESCOc1cc(C)c(O)c(C/C=C(\C)CC2=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C2)c1
InChIInChI=1S/C28H40O4/c1-18(9-10-20-15-22(32-7)14-19(2)24(20)29)13-21-16-27(5)11-8-12-28(27,6)25(30)23(21)17-26(3,4)31/h9,14-15,29,31H,8,10-13,16-17H2,1-7H3/b18-9+/t27-,28-/m1/s1
InChIKeyFFNCYUFWSPYUFV-FIAZMKCYSA-N
MW440.62 g/mol
LogP6.22
Rot. Bonds7

About (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one

(3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one (PubChem CID 25155861) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one.

Molecular Properties

Compound Name(3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one
PubChem CID25155861
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name(3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one
SMILESCOc1cc(C)c(O)c(C/C=C(\C)CC2=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C2)c1
InChIInChI=1S/C28H40O4/c1-18(9-10-20-15-22(32-7)14-19(2)24(20)29)13-21-16-27(5)11-8-12-28(27,6)25(30)23(21)17-26(3,4)31/h9,14-15,29,31H,8,10-13,16-17H2,1-7H3/b18-9+/t27-,28-/m1/s1
InChIKeyFFNCYUFWSPYUFV-FIAZMKCYSA-N
XLogP6.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one?
The IUPAC name of (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one (CID 25155861) is (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one.
What is the SMILES notation for (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one?
The canonical SMILES for (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one is COc1cc(C)c(O)c(C/C=C(\C)CC2=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C2)c1.
What is the InChIKey of (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one?
The InChIKey is FFNCYUFWSPYUFV-FIAZMKCYSA-N. The full InChI is InChI=1S/C28H40O4/c1-18(9-10-20-15-22(32-7)14-19(2)24(20)29)13-21-16-27(5)11-8-12-28(27,6)25(30)23(21)17-26(3,4)31/h9,14-15,29,31H,8,10-13,16-17H2,1-7H3/b18-9+/t27-,28-/m1/s1.
What are the key properties of (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one?
(3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one has a molecular weight of 440.62 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one is sourced from PubChem (CID 25155861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).