(3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione

C15H24O3 — CID 156581653

IUPAC(3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
SMILESCC(C)[C@@H]1C[C@@]2(C)[C@H](CC1=O)C(=O)C[C@@H](O)[C@@H]2C
InChIInChI=1S/C15H24O3/c1-8(2)10-7-15(4)9(3)12(16)6-14(18)11(15)5-13(10)17/h8-12,16H,5-7H2,1-4H3/t9-,10-,11+,12+,15+/m0/s1
InChIKeyUBRWQSQZRBKSND-HHHUMZEGSA-N
MW252.35 g/mol
LogP2.21
Rot. Bonds1

About (3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione

(3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione (PubChem CID 156581653) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione.

Molecular Properties

Compound Name(3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
PubChem CID156581653
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
SMILESCC(C)[C@@H]1C[C@@]2(C)[C@H](CC1=O)C(=O)C[C@@H](O)[C@@H]2C
InChIInChI=1S/C15H24O3/c1-8(2)10-7-15(4)9(3)12(16)6-14(18)11(15)5-13(10)17/h8-12,16H,5-7H2,1-4H3/t9-,10-,11+,12+,15+/m0/s1
InChIKeyUBRWQSQZRBKSND-HHHUMZEGSA-N
XLogP2.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione 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 (3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione?
The IUPAC name of (3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione (CID 156581653) is (3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione.
What is the SMILES notation for (3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione?
The canonical SMILES for (3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione is CC(C)[C@@H]1C[C@@]2(C)[C@H](CC1=O)C(=O)C[C@@H](O)[C@@H]2C.
What is the InChIKey of (3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione?
The InChIKey is UBRWQSQZRBKSND-HHHUMZEGSA-N. The full InChI is InChI=1S/C15H24O3/c1-8(2)10-7-15(4)9(3)12(16)6-14(18)11(15)5-13(10)17/h8-12,16H,5-7H2,1-4H3/t9-,10-,11+,12+,15+/m0/s1.
What are the key properties of (3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione?
(3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione has a molecular weight of 252.35 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,4aR,6S,8aS)-3-hydroxy-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione is sourced from PubChem (CID 156581653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).