(9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one

C20H24O2 — CID 12051548

IUPAC(9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one
SMILESC=C(C)C1CCc2c(C)ccc3c2[C@]1(O)C(=O)C(C(C)C)=C3
InChIInChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17?,20-/m0/s1
InChIKeyDLCPEPBEODTUSV-OZBJMMHXSA-N
MW296.41 g/mol
LogP3.94
Rot. Bonds2

About (9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one

(9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one (PubChem CID 12051548) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one.

Molecular Properties

Compound Name(9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one
PubChem CID12051548
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one
SMILESC=C(C)C1CCc2c(C)ccc3c2[C@]1(O)C(=O)C(C(C)C)=C3
InChIInChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17?,20-/m0/s1
InChIKeyDLCPEPBEODTUSV-OZBJMMHXSA-N
XLogP3.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-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 (9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one?
The IUPAC name of (9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one (CID 12051548) is (9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one.
What is the SMILES notation for (9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one?
The canonical SMILES for (9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one is C=C(C)C1CCc2c(C)ccc3c2[C@]1(O)C(=O)C(C(C)C)=C3.
What is the InChIKey of (9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one?
The InChIKey is DLCPEPBEODTUSV-OZBJMMHXSA-N. The full InChI is InChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17?,20-/m0/s1.
What are the key properties of (9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one?
(9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one has a molecular weight of 296.41 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one is sourced from PubChem (CID 12051548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).