2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one

C12H16O2 — CID 78207990

IUPAC2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one
SMILESO=C1C2=C(CCC2)OC2CCCCC12
InChIInChI=1S/C12H16O2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h8,10H,1-7H2
InChIKeyBXSMGCCVNWQYBJ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.58
Rot. Bonds

About 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one

2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one (PubChem CID 78207990) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one
PubChem CID78207990
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one
SMILESO=C1C2=C(CCC2)OC2CCCCC12
InChIInChI=1S/C12H16O2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h8,10H,1-7H2
InChIKeyBXSMGCCVNWQYBJ-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one (CID 78207990) is 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one is O=C1C2=C(CCC2)OC2CCCCC12.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one?
The InChIKey is BXSMGCCVNWQYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h8,10H,1-7H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one?
2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one has a molecular weight of 192.26 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]chromen-9-one is sourced from PubChem (CID 78207990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).