(3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione

C13H16O3 — CID 132546192

IUPAC(3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione
SMILESCC1C=C[C@@H]2COC(=O)[C@]23CCC(=O)[C@]13C
InChIInChI=1S/C13H16O3/c1-8-3-4-9-7-16-11(15)13(9)6-5-10(14)12(8,13)2/h3-4,8-9H,5-7H2,1-2H3/t8?,9-,12+,13+/m1/s1
InChIKeyVZRBHUYVXCMYRI-MSZAYVRVSA-N
MW220.27 g/mol
LogP1.72
Rot. Bonds

About (3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione

(3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione (PubChem CID 132546192) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione.

Molecular Properties

Compound Name(3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione
PubChem CID132546192
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione
SMILESCC1C=C[C@@H]2COC(=O)[C@]23CCC(=O)[C@]13C
InChIInChI=1S/C13H16O3/c1-8-3-4-9-7-16-11(15)13(9)6-5-10(14)12(8,13)2/h3-4,8-9H,5-7H2,1-2H3/t8?,9-,12+,13+/m1/s1
InChIKeyVZRBHUYVXCMYRI-MSZAYVRVSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione?
The IUPAC name of (3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione (CID 132546192) is (3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione.
What is the SMILES notation for (3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione?
The canonical SMILES for (3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione is CC1C=C[C@@H]2COC(=O)[C@]23CCC(=O)[C@]13C.
What is the InChIKey of (3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione?
The InChIKey is VZRBHUYVXCMYRI-MSZAYVRVSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-3-4-9-7-16-11(15)13(9)6-5-10(14)12(8,13)2/h3-4,8-9H,5-7H2,1-2H3/t8?,9-,12+,13+/m1/s1.
What are the key properties of (3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione?
(3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione has a molecular weight of 220.27 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,9aR)-6,6a-dimethyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][2]benzofuran-1,7-dione is sourced from PubChem (CID 132546192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).