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

C15H18O3 — CID 10490644

IUPAC(3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione
SMILESC[C@H]1C(=O)C=C2CC3=C([C@@H](O)C(C)(C)C3=O)[C@@]21C
InChIInChI=1S/C15H18O3/c1-7-10(16)6-8-5-9-11(15(7,8)4)13(18)14(2,3)12(9)17/h6-7,13,18H,5H2,1-4H3/t7-,13+,15+/m0/s1
InChIKeyZJQBSHFABOKMJU-SBPMXOOQSA-N
MW246.31 g/mol
LogP1.81
Rot. Bonds

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

(3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione (PubChem CID 10490644) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione.

Molecular Properties

Compound Name(3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione
PubChem CID10490644
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione
SMILESC[C@H]1C(=O)C=C2CC3=C([C@@H](O)C(C)(C)C3=O)[C@@]21C
InChIInChI=1S/C15H18O3/c1-7-10(16)6-8-5-9-11(15(7,8)4)13(18)14(2,3)12(9)17/h6-7,13,18H,5H2,1-4H3/t7-,13+,15+/m0/s1
InChIKeyZJQBSHFABOKMJU-SBPMXOOQSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione?
The IUPAC name of (3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione (CID 10490644) is (3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione.
What is the SMILES notation for (3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione?
The canonical SMILES for (3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione is C[C@H]1C(=O)C=C2CC3=C([C@@H](O)C(C)(C)C3=O)[C@@]21C.
What is the InChIKey of (3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione?
The InChIKey is ZJQBSHFABOKMJU-SBPMXOOQSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-10(16)6-8-5-9-11(15(7,8)4)13(18)14(2,3)12(9)17/h6-7,13,18H,5H2,1-4H3/t7-,13+,15+/m0/s1.
What are the key properties of (3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione?
(3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione has a molecular weight of 246.31 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4R)-4-hydroxy-3,3a,5,5-tetramethyl-4,7-dihydro-3H-cyclopenta[a]pentalene-2,6-dione is sourced from PubChem (CID 10490644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).