(3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione

C13H14O2 — CID 12920457

IUPAC(3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
SMILESCC1=C[C@H]2C[C@H]3C=C(C)C(=O)[C@H]3[C@H]2C1=O
InChIInChI=1S/C13H14O2/c1-6-3-8-5-9-4-7(2)13(15)11(9)10(8)12(6)14/h3-4,8-11H,5H2,1-2H3/t8-,9+,10-,11+
InChIKeyGNFSXHDCRITFDF-DTIDVZRVSA-N
MW202.25 g/mol
LogP1.91
Rot. Bonds

About (3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione

(3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione (PubChem CID 12920457) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione.

Molecular Properties

Compound Name(3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
PubChem CID12920457
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
SMILESCC1=C[C@H]2C[C@H]3C=C(C)C(=O)[C@H]3[C@H]2C1=O
InChIInChI=1S/C13H14O2/c1-6-3-8-5-9-4-7(2)13(15)11(9)10(8)12(6)14/h3-4,8-11H,5H2,1-2H3/t8-,9+,10-,11+
InChIKeyGNFSXHDCRITFDF-DTIDVZRVSA-N
XLogP1.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione?
The IUPAC name of (3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione (CID 12920457) is (3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione.
What is the SMILES notation for (3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione?
The canonical SMILES for (3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione is CC1=C[C@H]2C[C@H]3C=C(C)C(=O)[C@H]3[C@H]2C1=O.
What is the InChIKey of (3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione?
The InChIKey is GNFSXHDCRITFDF-DTIDVZRVSA-N. The full InChI is InChI=1S/C13H14O2/c1-6-3-8-5-9-4-7(2)13(15)11(9)10(8)12(6)14/h3-4,8-11H,5H2,1-2H3/t8-,9+,10-,11+.
What are the key properties of (3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione?
(3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione has a molecular weight of 202.25 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione is sourced from PubChem (CID 12920457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).