(4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one

C15H26O3 — CID 102090423

IUPAC(4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)CC(=O)C[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H26O3/c1-13(2,17)10-5-6-14(3)8-11(16)9-15(4,18)12(14)7-10/h10,12,17-18H,5-9H2,1-4H3/t10-,12-,14+,15-/m1/s1
InChIKeyNBAJBZOIIQJWIG-WAZAZEMKSA-N
MW254.37 g/mol
LogP2.29
Rot. Bonds1

About (4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one

(4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 102090423) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID102090423
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)CC(=O)C[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H26O3/c1-13(2,17)10-5-6-14(3)8-11(16)9-15(4,18)12(14)7-10/h10,12,17-18H,5-9H2,1-4H3/t10-,12-,14+,15-/m1/s1
InChIKeyNBAJBZOIIQJWIG-WAZAZEMKSA-N
XLogP2.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-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 (4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one (CID 102090423) is (4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one is CC(C)(O)[C@@H]1CC[C@@]2(C)CC(=O)C[C@@](C)(O)[C@@H]2C1.
What is the InChIKey of (4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is NBAJBZOIIQJWIG-WAZAZEMKSA-N. The full InChI is InChI=1S/C15H26O3/c1-13(2,17)10-5-6-14(3)8-11(16)9-15(4,18)12(14)7-10/h10,12,17-18H,5-9H2,1-4H3/t10-,12-,14+,15-/m1/s1.
What are the key properties of (4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one?
(4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 254.37 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 102090423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).