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

C12H12O3 — CID 13284025

IUPAC(3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
SMILESCOC1=C[C@@H]2C[C@@H]3C=CC(=O)[C@@H]3[C@@H]2C1=O
InChIInChI=1S/C12H12O3/c1-15-9-5-7-4-6-2-3-8(13)10(6)11(7)12(9)14/h2-3,5-7,10-11H,4H2,1H3/t6-,7-,10+,11+/m0/s1
InChIKeyXHRVEQLLBAOZOD-JRPBRRGXSA-N
MW204.22 g/mol
LogP1.11
Rot. Bonds1

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

(3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione (PubChem CID 13284025) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione.

Molecular Properties

Compound Name(3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
PubChem CID13284025
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
SMILESCOC1=C[C@@H]2C[C@@H]3C=CC(=O)[C@@H]3[C@@H]2C1=O
InChIInChI=1S/C12H12O3/c1-15-9-5-7-4-6-2-3-8(13)10(6)11(7)12(9)14/h2-3,5-7,10-11H,4H2,1H3/t6-,7-,10+,11+/m0/s1
InChIKeyXHRVEQLLBAOZOD-JRPBRRGXSA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione with MolForge

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Related Compounds

(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101274662
5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione
CID 155929176
1,4,4a, 8a-Tetrahydro-6-methoxy-1,4-methanonaphthalene-5,8-dione
CID 13284018
4,5-Dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 14607457
4,5-Dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 67670829
(1R,8S)-4,5-di((113C)methoxy)-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10243820
(1R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10264061
(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10562617
(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10879495
(1S,8R)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10943926
(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10977798
(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11032260

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione?
The IUPAC name of (3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione (CID 13284025) is (3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione.
What is the SMILES notation for (3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione?
The canonical SMILES for (3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione is COC1=C[C@@H]2C[C@@H]3C=CC(=O)[C@@H]3[C@@H]2C1=O.
What is the InChIKey of (3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione?
The InChIKey is XHRVEQLLBAOZOD-JRPBRRGXSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-9-5-7-4-6-2-3-8(13)10(6)11(7)12(9)14/h2-3,5-7,10-11H,4H2,1H3/t6-,7-,10+,11+/m0/s1.
What are the key properties of (3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione?
(3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione has a molecular weight of 204.22 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione is sourced from PubChem (CID 13284025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).