(4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

C14H24O3 — CID 177473156

IUPAC(4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCCCC[C@@]12CCC[C@@H](O)[C@]1(O)CCCC2=O
InChIInChI=1S/C14H24O3/c1-2-3-8-13-9-4-7-12(16)14(13,17)10-5-6-11(13)15/h12,16-17H,2-10H2,1H3/t12-,13+,14-/m1/s1
InChIKeyQKBLZIFQYYGYGX-HZSPNIEDSA-N
MW240.34 g/mol
LogP2.19
Rot. Bonds3

About (4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

(4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 177473156) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID177473156
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCCCC[C@@]12CCC[C@@H](O)[C@]1(O)CCCC2=O
InChIInChI=1S/C14H24O3/c1-2-3-8-13-9-4-7-12(16)14(13,17)10-5-6-11(13)15/h12,16-17H,2-10H2,1H3/t12-,13+,14-/m1/s1
InChIKeyQKBLZIFQYYGYGX-HZSPNIEDSA-N
XLogP2.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-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

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 177473156) is (4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is CCCC[C@@]12CCC[C@@H](O)[C@]1(O)CCCC2=O.
What is the InChIKey of (4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is QKBLZIFQYYGYGX-HZSPNIEDSA-N. The full InChI is InChI=1S/C14H24O3/c1-2-3-8-13-9-4-7-12(16)14(13,17)10-5-6-11(13)15/h12,16-17H,2-10H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of (4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 240.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aR)-8a-butyl-4a,5-dihydroxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 177473156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).