(3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione

C15H18O2 — CID 155929549

IUPAC(3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione
SMILESCC1=C[C@H]2[C@@H](C1=O)[C@@H]1C(=O)C(C)=C[C@@H]1C2(C)C
InChIInChI=1S/C15H18O2/c1-7-5-9-11(13(7)16)12-10(15(9,3)4)6-8(2)14(12)17/h5-6,9-12H,1-4H3/t9-,10-,11+,12+/m0/s1
InChIKeyCMMZJHDZPQXSHT-NNYUYHANSA-N
MW230.31 g/mol
LogP2.55
Rot. Bonds

About (3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione

(3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione (PubChem CID 155929549) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione.

Molecular Properties

Compound Name(3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione
PubChem CID155929549
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione
SMILESCC1=C[C@H]2[C@@H](C1=O)[C@@H]1C(=O)C(C)=C[C@@H]1C2(C)C
InChIInChI=1S/C15H18O2/c1-7-5-9-11(13(7)16)12-10(15(9,3)4)6-8(2)14(12)17/h5-6,9-12H,1-4H3/t9-,10-,11+,12+/m0/s1
InChIKeyCMMZJHDZPQXSHT-NNYUYHANSA-N
XLogP2.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione with MolForge

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Related Compounds

(3aS,3bR,6aS,7aR)-2,5-dimethyl-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 12920457
(1R,2R,7R,8R,10R)-4,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-3,5,11-trien-9-one
CID 124807724
5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
CID 162994490
(5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 131162625
5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 130037543
(2Z,10Z)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,10-diene-4,8-dione
CID 140910279
1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,14-diene-2,13-dione
CID 163134846
(4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
CID 15894675
(4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one
CID 10678545
4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
CID 22298139
(1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 124710424
(1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one
CID 177420186

Frequently Asked Questions

What is the IUPAC name of (3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione?
The IUPAC name of (3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione (CID 155929549) is (3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione.
What is the SMILES notation for (3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione?
The canonical SMILES for (3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione is CC1=C[C@H]2[C@@H](C1=O)[C@@H]1C(=O)C(C)=C[C@@H]1C2(C)C.
What is the InChIKey of (3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione?
The InChIKey is CMMZJHDZPQXSHT-NNYUYHANSA-N. The full InChI is InChI=1S/C15H18O2/c1-7-5-9-11(13(7)16)12-10(15(9,3)4)6-8(2)14(12)17/h5-6,9-12H,1-4H3/t9-,10-,11+,12+/m0/s1.
What are the key properties of (3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione?
(3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione has a molecular weight of 230.31 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione is sourced from PubChem (CID 155929549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).