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

C14H24O3 — CID 11424984

IUPAC(4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC(C)(O)[C@@H]1CC[C@]2(C)CCC(=O)CC2(O)C1
InChIInChI=1S/C14H24O3/c1-12(2,16)10-4-6-13(3)7-5-11(15)9-14(13,17)8-10/h10,16-17H,4-9H2,1-3H3/t10-,13-,14?/m1/s1
InChIKeyOQCCHICSLUUJRW-AITIGCMRSA-N
MW240.34 g/mol
LogP2.05
Rot. Bonds1

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

(4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 11424984) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID11424984
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC(C)(O)[C@@H]1CC[C@]2(C)CCC(=O)CC2(O)C1
InChIInChI=1S/C14H24O3/c1-12(2,16)10-4-6-13(3)7-5-11(15)9-14(13,17)8-10/h10,16-17H,4-9H2,1-3H3/t10-,13-,14?/m1/s1
InChIKeyOQCCHICSLUUJRW-AITIGCMRSA-N
XLogP2.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-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 (4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (CID 11424984) is (4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is CC(C)(O)[C@@H]1CC[C@]2(C)CCC(=O)CC2(O)C1.
What is the InChIKey of (4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is OQCCHICSLUUJRW-AITIGCMRSA-N. The full InChI is InChI=1S/C14H24O3/c1-12(2,16)10-4-6-13(3)7-5-11(15)9-14(13,17)8-10/h10,16-17H,4-9H2,1-3H3/t10-,13-,14?/m1/s1.
What are the key properties of (4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
(4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 240.34 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 11424984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).