(4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione

C10H12O2 — CID 101092885

IUPAC(4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione
SMILESO=C1C=C[C@H]2CCC(=O)C[C@H]2C1
InChIInChI=1S/C10H12O2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1,3,7-8H,2,4-6H2/t7-,8+/m0/s1
InChIKeyDGOZGQLCVITIED-JGVFFNPUSA-N
MW164.20 g/mol
LogP1.50
Rot. Bonds

About (4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione

(4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione (PubChem CID 101092885) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione.

Molecular Properties

Compound Name(4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione
PubChem CID101092885
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione
SMILESO=C1C=C[C@H]2CCC(=O)C[C@H]2C1
InChIInChI=1S/C10H12O2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1,3,7-8H,2,4-6H2/t7-,8+/m0/s1
InChIKeyDGOZGQLCVITIED-JGVFFNPUSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione 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

1,4a,8,8a-tetrahydronaphthalene-2,7-dione
CID 123164314
(4aS,8aR,9aR)-3-trimethylsilyl-4,4a,5,8a,9,9a-hexahydro-1H-cyclopenta[b]naphthalene-2,6-dione
CID 134899107
(4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one
CID 102053101
4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohex-2-en-1-one
CID 155930758
3-cyclohexylcyclopentan-1-one
CID 11105726
4-(1,3-dithian-2-yl)cyclohex-2-en-1-one
CID 12717555
4-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)cyclohex-2-en-1-one
CID 123676443
(4R)-4-hydroxycyclopent-2-en-1-one
CID 6558436
(4R)-4-(1,3-dithian-2-yl)cyclopent-2-en-1-one
CID 10726728
2-methyl-1,3a,4,6,7,7a-hexahydroinden-5-one
CID 86257426
(4S,6S)-4-methyl-6-trimethylsilylcyclohept-2-en-1-one
CID 10856412
bicyclo[3.2.0]heptan-3-one
CID 12550422

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione?
The IUPAC name of (4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione (CID 101092885) is (4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione.
What is the SMILES notation for (4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione?
The canonical SMILES for (4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione is O=C1C=C[C@H]2CCC(=O)C[C@H]2C1.
What is the InChIKey of (4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione?
The InChIKey is DGOZGQLCVITIED-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H12O2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1,3,7-8H,2,4-6H2/t7-,8+/m0/s1.
What are the key properties of (4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione?
(4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione has a molecular weight of 164.20 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione is sourced from PubChem (CID 101092885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).