(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione

C10H14O2 — CID 13235573

IUPAC(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
SMILESO=C1CCC(=O)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C10H14O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h7-8H,1-6H2/t7-,8+
InChIKeyZLPBWAJPTCJOGV-OCAPTIKFSA-N
MW166.22 g/mol
LogP1.72
Rot. Bonds

About (4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione

(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione (PubChem CID 13235573) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
PubChem CID13235573
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
SMILESO=C1CCC(=O)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C10H14O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h7-8H,1-6H2/t7-,8+
InChIKeyZLPBWAJPTCJOGV-OCAPTIKFSA-N
XLogP1.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The IUPAC name of (4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione (CID 13235573) is (4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione.
What is the SMILES notation for (4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The canonical SMILES for (4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione is O=C1CCC(=O)[C@@H]2CCCC[C@H]12.
What is the InChIKey of (4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The InChIKey is ZLPBWAJPTCJOGV-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H14O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h7-8H,1-6H2/t7-,8+.
What are the key properties of (4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione has a molecular weight of 166.22 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione is sourced from PubChem (CID 13235573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).