(3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one

C12H14O4 — CID 155933096

IUPAC(3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one
SMILESO=C1O[C@H]2CC=CC[C@@]2([C@H]2CCCC2=O)O1
InChIInChI=1S/C12H14O4/c13-9-5-3-4-8(9)12-7-2-1-6-10(12)15-11(14)16-12/h1-2,8,10H,3-7H2/t8-,10-,12-/m0/s1
InChIKeyXCEKYKZGKKAXPA-PEXQALLHSA-N
MW222.24 g/mol
LogP1.98
Rot. Bonds1

About (3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one

(3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one (PubChem CID 155933096) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name(3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one
PubChem CID155933096
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one
SMILESO=C1O[C@H]2CC=CC[C@@]2([C@H]2CCCC2=O)O1
InChIInChI=1S/C12H14O4/c13-9-5-3-4-8(9)12-7-2-1-6-10(12)15-11(14)16-12/h1-2,8,10H,3-7H2/t8-,10-,12-/m0/s1
InChIKeyXCEKYKZGKKAXPA-PEXQALLHSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one?
The IUPAC name of (3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one (CID 155933096) is (3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one.
What is the SMILES notation for (3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one?
The canonical SMILES for (3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one is O=C1O[C@H]2CC=CC[C@@]2([C@H]2CCCC2=O)O1.
What is the InChIKey of (3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one?
The InChIKey is XCEKYKZGKKAXPA-PEXQALLHSA-N. The full InChI is InChI=1S/C12H14O4/c13-9-5-3-4-8(9)12-7-2-1-6-10(12)15-11(14)16-12/h1-2,8,10H,3-7H2/t8-,10-,12-/m0/s1.
What are the key properties of (3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one?
(3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one has a molecular weight of 222.24 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one is sourced from PubChem (CID 155933096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).