(3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one

C15H24O2 — CID 102227830

IUPAC(3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one
SMILESC[C@@H]1CCC(=O)[C@](C)(O)/C=C2/CC(C)(C)CC21
InChIInChI=1S/C15H24O2/c1-10-5-6-13(16)15(4,17)8-11-7-14(2,3)9-12(10)11/h8,10,12,17H,5-7,9H2,1-4H3/b11-8-/t10-,12?,15-/m1/s1
InChIKeyOAXGQQKOWZKFRJ-BMQDVXNGSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds

About (3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one

(3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one (PubChem CID 102227830) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one.

Molecular Properties

Compound Name(3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one
PubChem CID102227830
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one
SMILESC[C@@H]1CCC(=O)[C@](C)(O)/C=C2/CC(C)(C)CC21
InChIInChI=1S/C15H24O2/c1-10-5-6-13(16)15(4,17)8-11-7-14(2,3)9-12(10)11/h8,10,12,17H,5-7,9H2,1-4H3/b11-8-/t10-,12?,15-/m1/s1
InChIKeyOAXGQQKOWZKFRJ-BMQDVXNGSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one?
The IUPAC name of (3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one (CID 102227830) is (3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one.
What is the SMILES notation for (3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one?
The canonical SMILES for (3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one is C[C@@H]1CCC(=O)[C@](C)(O)/C=C2/CC(C)(C)CC21.
What is the InChIKey of (3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one?
The InChIKey is OAXGQQKOWZKFRJ-BMQDVXNGSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-5-6-13(16)15(4,17)8-11-7-14(2,3)9-12(10)11/h8,10,12,17H,5-7,9H2,1-4H3/b11-8-/t10-,12?,15-/m1/s1.
What are the key properties of (3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one?
(3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aZ,5R,9R)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one is sourced from PubChem (CID 102227830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).