(8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione

C15H18O3 — CID 10610431

IUPAC(8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione
SMILESCOC1=C[C@]2(C)CC(=O)C(C(C)C)=CC2=CC1=O
InChIInChI=1S/C15H18O3/c1-9(2)11-5-10-6-12(16)14(18-4)8-15(10,3)7-13(11)17/h5-6,8-9H,7H2,1-4H3/t15-/m0/s1
InChIKeyYJDBSTMPUSCVRZ-HNNXBMFYSA-N
MW246.31 g/mol
LogP2.59
Rot. Bonds2

About (8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione

(8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione (PubChem CID 10610431) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione.

Molecular Properties

Compound Name(8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione
PubChem CID10610431
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione
SMILESCOC1=C[C@]2(C)CC(=O)C(C(C)C)=CC2=CC1=O
InChIInChI=1S/C15H18O3/c1-9(2)11-5-10-6-12(16)14(18-4)8-15(10,3)7-13(11)17/h5-6,8-9H,7H2,1-4H3/t15-/m0/s1
InChIKeyYJDBSTMPUSCVRZ-HNNXBMFYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-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 (8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione?
The IUPAC name of (8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione (CID 10610431) is (8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione.
What is the SMILES notation for (8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione?
The canonical SMILES for (8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione is COC1=C[C@]2(C)CC(=O)C(C(C)C)=CC2=CC1=O.
What is the InChIKey of (8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione?
The InChIKey is YJDBSTMPUSCVRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18O3/c1-9(2)11-5-10-6-12(16)14(18-4)8-15(10,3)7-13(11)17/h5-6,8-9H,7H2,1-4H3/t15-/m0/s1.
What are the key properties of (8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione?
(8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione has a molecular weight of 246.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione is sourced from PubChem (CID 10610431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).