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

C29H42O4 — CID 5459022

IUPAC(3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one
SMILESCOc1cc(C)c(OC)c(C/C=C(\C)CC2=C(CC(C)(C)O)C(=O)[C@]3(C)CCC[C@]3(C)C2)c1
InChIInChI=1S/C29H42O4/c1-19(10-11-21-16-23(32-7)15-20(2)25(21)33-8)14-22-17-28(5)12-9-13-29(28,6)26(30)24(22)18-27(3,4)31/h10,15-16,31H,9,11-14,17-18H2,1-8H3/b19-10+/t28-,29+/m1/s1
InChIKeyJJJJTQJVJRHYKV-UMPJSDBQSA-N
MW454.65 g/mol
LogP6.52
Rot. Bonds8

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

(3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one (PubChem CID 5459022) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is (3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-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(3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one
PubChem CID5459022
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name(3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one
SMILESCOc1cc(C)c(OC)c(C/C=C(\C)CC2=C(CC(C)(C)O)C(=O)[C@]3(C)CCC[C@]3(C)C2)c1
InChIInChI=1S/C29H42O4/c1-19(10-11-21-16-23(32-7)15-20(2)25(21)33-8)14-22-17-28(5)12-9-13-29(28,6)26(30)24(22)18-27(3,4)31/h10,15-16,31H,9,11-14,17-18H2,1-8H3/b19-10+/t28-,29+/m1/s1
InChIKeyJJJJTQJVJRHYKV-UMPJSDBQSA-N
XLogP6.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-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 (3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one (CID 5459022) is (3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-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 (3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-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 (3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-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(OC)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 (3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one?
The InChIKey is JJJJTQJVJRHYKV-UMPJSDBQSA-N. The full InChI is InChI=1S/C29H42O4/c1-19(10-11-21-16-23(32-7)15-20(2)25(21)33-8)14-22-17-28(5)12-9-13-29(28,6)26(30)24(22)18-27(3,4)31/h10,15-16,31H,9,11-14,17-18H2,1-8H3/b19-10+/t28-,29+/m1/s1.
What are the key properties of (3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one?
(3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-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 454.65 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-6-[(E)-4-(2,5-dimethoxy-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 5459022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).