(2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one

C15H26O3 — CID 14864737

IUPAC(2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
SMILESCC(C)[C@@H]1CC[C@]2(C)[C@@H](C1=O)[C@](C)(O)CC[C@@H]2O
InChIInChI=1S/C15H26O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(14)12(10)17/h9-11,13,16,18H,5-8H2,1-4H3/t10-,11-,13+,14-,15+/m0/s1
InChIKeyZAOPFHNPAJDKCX-ZYDPBQMLSA-N
MW254.37 g/mol
LogP2.15
Rot. Bonds1

About (2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one

(2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one (PubChem CID 14864737) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
PubChem CID14864737
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
SMILESCC(C)[C@@H]1CC[C@]2(C)[C@@H](C1=O)[C@](C)(O)CC[C@@H]2O
InChIInChI=1S/C15H26O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(14)12(10)17/h9-11,13,16,18H,5-8H2,1-4H3/t10-,11-,13+,14-,15+/m0/s1
InChIKeyZAOPFHNPAJDKCX-ZYDPBQMLSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-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

Related Compounds

(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione
CID 12972800
(1S,3R,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 98079466
(3S,3aS,5aR,6S,9S,9aS,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14110913
(1R,4S,4aS,5R,6S,8aR)-6-[(2S)-1-hydroxypropan-2-yl]-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
CID 14110902
(2R)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 71426371
trans-(2S,5S)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 130909824
(1R,1aR,1bR,2S,5R,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
CID 15828236
(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 171344182
(1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
CID 98049942
trans-(2S,5S)-5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one
CID 71587112
(4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one
CID 162914364

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one (CID 14864737) is (2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one is CC(C)[C@@H]1CC[C@]2(C)[C@@H](C1=O)[C@](C)(O)CC[C@@H]2O.
What is the InChIKey of (2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
The InChIKey is ZAOPFHNPAJDKCX-ZYDPBQMLSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(14)12(10)17/h9-11,13,16,18H,5-8H2,1-4H3/t10-,11-,13+,14-,15+/m0/s1.
What are the key properties of (2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
(2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one has a molecular weight of 254.37 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 14864737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).