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

C15H22O2 — CID 156583105

IUPAC(3R,3aR,3bS,6aS)-6a-hydroxy-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[C@H]3[C@@]21C
InChIInChI=1S/C15H22O2/c1-9-11(16)5-10-6-15(17)8-13(2,3)7-12(15)14(9,10)4/h5,9,12,17H,6-8H2,1-4H3/t9-,12-,14+,15+/m0/s1
InChIKeyGKTPXFQABNVYRS-JQWOWJDXSA-N
MW234.34 g/mol
LogP2.71
Rot. Bonds

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

(3R,3aR,3bS,6aS)-6a-hydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one (PubChem CID 156583105) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3R,3aR,3bS,6aS)-6a-hydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3R,3aR,3bS,6aS)-6a-hydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one
PubChem CID156583105
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3R,3aR,3bS,6aS)-6a-hydroxy-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[C@H]3[C@@]21C
InChIInChI=1S/C15H22O2/c1-9-11(16)5-10-6-15(17)8-13(2,3)7-12(15)14(9,10)4/h5,9,12,17H,6-8H2,1-4H3/t9-,12-,14+,15+/m0/s1
InChIKeyGKTPXFQABNVYRS-JQWOWJDXSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,3bS,6aS)-6a-hydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one?
The IUPAC name of (3R,3aR,3bS,6aS)-6a-hydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one (CID 156583105) is (3R,3aR,3bS,6aS)-6a-hydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3R,3aR,3bS,6aS)-6a-hydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one?
The canonical SMILES for (3R,3aR,3bS,6aS)-6a-hydroxy-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[C@H]3[C@@]21C.
What is the InChIKey of (3R,3aR,3bS,6aS)-6a-hydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one?
The InChIKey is GKTPXFQABNVYRS-JQWOWJDXSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-11(16)5-10-6-15(17)8-13(2,3)7-12(15)14(9,10)4/h5,9,12,17H,6-8H2,1-4H3/t9-,12-,14+,15+/m0/s1.
What are the key properties of (3R,3aR,3bS,6aS)-6a-hydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one?
(3R,3aR,3bS,6aS)-6a-hydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,3bS,6aS)-6a-hydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one is sourced from PubChem (CID 156583105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).