(3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one

C15H22O3 — CID 11021310

IUPAC(3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one
SMILESC[C@H]1C(=O)C=C2C[C@@]3(O)CC(C)(C)[C@H](O)[C@H]3[C@@]21C
InChIInChI=1S/C15H22O3/c1-8-10(16)5-9-6-15(18)7-13(2,3)12(17)11(15)14(8,9)4/h5,8,11-12,17-18H,6-7H2,1-4H3/t8-,11-,12+,14+,15+/m0/s1
InChIKeySWEMDFMQXLKKFA-CARMDJQYSA-N
MW250.34 g/mol
LogP1.68
Rot. Bonds

About (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one

(3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one (PubChem CID 11021310) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one
PubChem CID11021310
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one
SMILESC[C@H]1C(=O)C=C2C[C@@]3(O)CC(C)(C)[C@H](O)[C@H]3[C@@]21C
InChIInChI=1S/C15H22O3/c1-8-10(16)5-9-6-15(18)7-13(2,3)12(17)11(15)14(8,9)4/h5,8,11-12,17-18H,6-7H2,1-4H3/t8-,11-,12+,14+,15+/m0/s1
InChIKeySWEMDFMQXLKKFA-CARMDJQYSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one?
The IUPAC name of (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one (CID 11021310) is (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one?
The canonical SMILES for (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one is C[C@H]1C(=O)C=C2C[C@@]3(O)CC(C)(C)[C@H](O)[C@H]3[C@@]21C.
What is the InChIKey of (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one?
The InChIKey is SWEMDFMQXLKKFA-CARMDJQYSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-10(16)5-9-6-15(18)7-13(2,3)12(17)11(15)14(8,9)4/h5,8,11-12,17-18H,6-7H2,1-4H3/t8-,11-,12+,14+,15+/m0/s1.
What are the key properties of (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one?
(3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one has a molecular weight of 250.34 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one is sourced from PubChem (CID 11021310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).