7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione

C15H18O4 — CID 163033353

IUPAC7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione
SMILESC=C1C(=O)CC2(O)C(O)C3=C(CC(C)(C)C3=O)C12C
InChIInChI=1S/C15H18O4/c1-7-9(16)6-15(19)12(18)10-8(14(7,15)4)5-13(2,3)11(10)17/h12,18-19H,1,5-6H2,2-4H3
InChIKeyCWYZAAQBQMWCAC-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.92
Rot. Bonds

About 7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione

7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione (PubChem CID 163033353) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione.

Molecular Properties

Compound Name7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione
PubChem CID163033353
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione
SMILESC=C1C(=O)CC2(O)C(O)C3=C(CC(C)(C)C3=O)C12C
InChIInChI=1S/C15H18O4/c1-7-9(16)6-15(19)12(18)10-8(14(7,15)4)5-13(2,3)11(10)17/h12,18-19H,1,5-6H2,2-4H3
InChIKeyCWYZAAQBQMWCAC-UHFFFAOYSA-N
XLogP0.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione?
The IUPAC name of 7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione (CID 163033353) is 7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione.
What is the SMILES notation for 7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione?
The canonical SMILES for 7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione is C=C1C(=O)CC2(O)C(O)C3=C(CC(C)(C)C3=O)C12C.
What is the InChIKey of 7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione?
The InChIKey is CWYZAAQBQMWCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-9(16)6-15(19)12(18)10-8(14(7,15)4)5-13(2,3)11(10)17/h12,18-19H,1,5-6H2,2-4H3.
What are the key properties of 7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione?
7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione has a molecular weight of 262.30 g/mol, XLogP of 0.92, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,7-dihydro-1H-cyclopenta[a]pentalene-2,6-dione is sourced from PubChem (CID 163033353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).