(3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione

C12H16O2 — CID 12882597

IUPAC(3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione
SMILESCC1[C@H]2C(=O)CC[C@H]2[C@H]2CCC(=O)[C@@H]12
InChIInChI=1S/C12H16O2/c1-6-11-7(2-4-9(11)13)8-3-5-10(14)12(6)8/h6-8,11-12H,2-5H2,1H3/t6?,7-,8+,11+,12-
InChIKeyFZLNCVOPJSCOHU-RQYFVJFWSA-N
MW192.26 g/mol
LogP1.83
Rot. Bonds

About (3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione

(3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione (PubChem CID 12882597) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione.

Molecular Properties

Compound Name(3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione
PubChem CID12882597
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione
SMILESCC1[C@H]2C(=O)CC[C@H]2[C@H]2CCC(=O)[C@@H]12
InChIInChI=1S/C12H16O2/c1-6-11-7(2-4-9(11)13)8-3-5-10(14)12(6)8/h6-8,11-12H,2-5H2,1H3/t6?,7-,8+,11+,12-
InChIKeyFZLNCVOPJSCOHU-RQYFVJFWSA-N
XLogP1.83
TPSA34.14 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 ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione?
The IUPAC name of (3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione (CID 12882597) is (3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione.
What is the SMILES notation for (3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione?
The canonical SMILES for (3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione is CC1[C@H]2C(=O)CC[C@H]2[C@H]2CCC(=O)[C@@H]12.
What is the InChIKey of (3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione?
The InChIKey is FZLNCVOPJSCOHU-RQYFVJFWSA-N. The full InChI is InChI=1S/C12H16O2/c1-6-11-7(2-4-9(11)13)8-3-5-10(14)12(6)8/h6-8,11-12H,2-5H2,1H3/t6?,7-,8+,11+,12-.
What are the key properties of (3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione?
(3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione has a molecular weight of 192.26 g/mol, XLogP of 1.83, 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)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione is sourced from PubChem (CID 12882597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).