(3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione

C15H20O3 — CID 139586332

IUPAC(3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione
SMILESC[C@H]1C(=O)C[C@@H]2[C@@H](O)C3=C(CC(C)(C)C3=O)[C@@]21C
InChIInChI=1S/C15H20O3/c1-7-10(16)5-8-12(17)11-9(15(7,8)4)6-14(2,3)13(11)18/h7-8,12,17H,5-6H2,1-4H3/t7-,8+,12+,15+/m0/s1
InChIKeyWSKPXCBLAKXKCH-OKTGPUIKSA-N
MW248.32 g/mol
LogP1.89
Rot. Bonds

About (3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione

(3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione (PubChem CID 139586332) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione
PubChem CID139586332
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione
SMILESC[C@H]1C(=O)C[C@@H]2[C@@H](O)C3=C(CC(C)(C)C3=O)[C@@]21C
InChIInChI=1S/C15H20O3/c1-7-10(16)5-8-12(17)11-9(15(7,8)4)6-14(2,3)13(11)18/h7-8,12,17H,5-6H2,1-4H3/t7-,8+,12+,15+/m0/s1
InChIKeyWSKPXCBLAKXKCH-OKTGPUIKSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione?
The IUPAC name of (3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione (CID 139586332) is (3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione.
What is the SMILES notation for (3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione?
The canonical SMILES for (3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione is C[C@H]1C(=O)C[C@@H]2[C@@H](O)C3=C(CC(C)(C)C3=O)[C@@]21C.
What is the InChIKey of (3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione?
The InChIKey is WSKPXCBLAKXKCH-OKTGPUIKSA-N. The full InChI is InChI=1S/C15H20O3/c1-7-10(16)5-8-12(17)11-9(15(7,8)4)6-14(2,3)13(11)18/h7-8,12,17H,5-6H2,1-4H3/t7-,8+,12+,15+/m0/s1.
What are the key properties of (3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione?
(3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione has a molecular weight of 248.32 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione is sourced from PubChem (CID 139586332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).