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

C10H14O2 — CID 131024388

IUPAC(4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione
SMILESO=C1CC[C@H]2CCCC(=O)[C@H]2C1
InChIInChI=1S/C10H14O2/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h7,9H,1-6H2/t7-,9+/m1/s1
InChIKeyNKNSVPKBKKZFCT-APPZFPTMSA-N
MW166.22 g/mol
LogP1.72
Rot. Bonds

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

(4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione (PubChem CID 131024388) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione.

Molecular Properties

Compound Name(4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione
PubChem CID131024388
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione
SMILESO=C1CC[C@H]2CCCC(=O)[C@H]2C1
InChIInChI=1S/C10H14O2/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h7,9H,1-6H2/t7-,9+/m1/s1
InChIKeyNKNSVPKBKKZFCT-APPZFPTMSA-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)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione?
The IUPAC name of (4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione (CID 131024388) is (4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione.
What is the SMILES notation for (4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione?
The canonical SMILES for (4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione is O=C1CC[C@H]2CCCC(=O)[C@H]2C1.
What is the InChIKey of (4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione?
The InChIKey is NKNSVPKBKKZFCT-APPZFPTMSA-N. The full InChI is InChI=1S/C10H14O2/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h7,9H,1-6H2/t7-,9+/m1/s1.
What are the key properties of (4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione?
(4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-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)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione is sourced from PubChem (CID 131024388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).