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

C10H14O2 — CID 12696314

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

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

(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione (PubChem CID 12696314) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione.

Molecular Properties

Compound Name(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
PubChem CID12696314
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
SMILESO=C1CC[C@H]2C(=O)CCCC[C@@H]12
InChIInChI=1S/C10H14O2/c11-9-4-2-1-3-7-8(9)5-6-10(7)12/h7-8H,1-6H2/t7-,8-/m1/s1
InChIKeyBIAUVIMMDWGMAP-HTQZYQBOSA-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

Analyze (3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione with MolForge

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Related Compounds

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CID 13235574
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CID 13235573
3-(2-oxocyclohexyl)cyclohexane-1,2-dione
CID 11041975
(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
CID 102063189
(6R)-6-[(1R)-2-oxocyclohexyl]cyclohex-2-en-1-one
CID 102033083
(4S)-4-[(1S)-2-oxocyclooctyl]azetidin-2-one
CID 10932352
(2S)-2-[(1S,2R)-2-hydroxycyclohexyl]cyclohexan-1-one
CID 11830360
(8S)-bicyclo[6.1.0]nonan-2-one
CID 90487048
bicyclo[13.1.0]hexadecan-2-one
CID 543951
2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
CID 101057630
(2R)-2-[[(1R)-2-oxocyclohexyl]methyl]cyclohexan-1-one
CID 915648
2-cyclohex-2-en-1-ylcycloheptan-1-one
CID 114620350

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione?
The IUPAC name of (3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione (CID 12696314) is (3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione.
What is the SMILES notation for (3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione?
The canonical SMILES for (3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione is O=C1CC[C@H]2C(=O)CCCC[C@@H]12.
What is the InChIKey of (3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione?
The InChIKey is BIAUVIMMDWGMAP-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H14O2/c11-9-4-2-1-3-7-8(9)5-6-10(7)12/h7-8H,1-6H2/t7-,8-/m1/s1.
What are the key properties of (3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione?
(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-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 (3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione is sourced from PubChem (CID 12696314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).