(7aS)-1,2,5,6,7,7a-hexahydroinden-4-one

C9H12O — CID 130737213

IUPAC(7aS)-1,2,5,6,7,7a-hexahydroinden-4-one
SMILESO=C1CCC[C@H]2CCC=C12
InChIInChI=1S/C9H12O/c10-9-6-2-4-7-3-1-5-8(7)9/h5,7H,1-4,6H2/t7-/m1/s1
InChIKeyVHVLBZCVJBGAGR-SSDOTTSWSA-N
MW136.19 g/mol
LogP2.08
Rot. Bonds

About (7aS)-1,2,5,6,7,7a-hexahydroinden-4-one

(7aS)-1,2,5,6,7,7a-hexahydroinden-4-one (PubChem CID 130737213) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (7aS)-1,2,5,6,7,7a-hexahydroinden-4-one.

Molecular Properties

Compound Name(7aS)-1,2,5,6,7,7a-hexahydroinden-4-one
PubChem CID130737213
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(7aS)-1,2,5,6,7,7a-hexahydroinden-4-one
SMILESO=C1CCC[C@H]2CCC=C12
InChIInChI=1S/C9H12O/c10-9-6-2-4-7-3-1-5-8(7)9/h5,7H,1-4,6H2/t7-/m1/s1
InChIKeyVHVLBZCVJBGAGR-SSDOTTSWSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one
CID 11073761
2-[(1R)-3-oxocycloheptyl]cyclohept-2-en-1-one
CID 11991784
1,2,5,6,7,8a-hexahydroazulene-4,8-dione
CID 71323391
1,2,3,3a,4,5-hexahydropentalene
CID 13058233
6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one
CID 11435495
2-cyclohex-2-en-1-ylcyclohex-2-en-1-one
CID 101209775
6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 70000980
(3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one
CID 131181867
7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one
CID 11367355
(8aR,8bR)-1,2,3,6,7,8,8a,8b-octahydrobiphenylene
CID 91699542
2-acetyl-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one
CID 67197067
3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione
CID 102410355

Frequently Asked Questions

What is the IUPAC name of (7aS)-1,2,5,6,7,7a-hexahydroinden-4-one?
The IUPAC name of (7aS)-1,2,5,6,7,7a-hexahydroinden-4-one (CID 130737213) is (7aS)-1,2,5,6,7,7a-hexahydroinden-4-one.
What is the SMILES notation for (7aS)-1,2,5,6,7,7a-hexahydroinden-4-one?
The canonical SMILES for (7aS)-1,2,5,6,7,7a-hexahydroinden-4-one is O=C1CCC[C@H]2CCC=C12.
What is the InChIKey of (7aS)-1,2,5,6,7,7a-hexahydroinden-4-one?
The InChIKey is VHVLBZCVJBGAGR-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12O/c10-9-6-2-4-7-3-1-5-8(7)9/h5,7H,1-4,6H2/t7-/m1/s1.
What are the key properties of (7aS)-1,2,5,6,7,7a-hexahydroinden-4-one?
(7aS)-1,2,5,6,7,7a-hexahydroinden-4-one has a molecular weight of 136.19 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1,2,5,6,7,7a-hexahydroinden-4-one is sourced from PubChem (CID 130737213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).