(2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one

C15H22O2 — CID 10752179

IUPAC(2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one
SMILESCC1=C2[C@@H]3CC(C)(C)C[C@@H]3C(=O)[C@@]2(C)C[C@H]1O
InChIInChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-11,16H,5-7H2,1-4H3/t9-,10+,11-,15+/m1/s1
InChIKeyDMCWLSNRDNSZJO-RSQPEXBXSA-N
MW234.34 g/mol
LogP2.71
Rot. Bonds

About (2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one

(2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one (PubChem CID 10752179) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one.

Molecular Properties

Compound Name(2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one
PubChem CID10752179
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one
SMILESCC1=C2[C@@H]3CC(C)(C)C[C@@H]3C(=O)[C@@]2(C)C[C@H]1O
InChIInChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-11,16H,5-7H2,1-4H3/t9-,10+,11-,15+/m1/s1
InChIKeyDMCWLSNRDNSZJO-RSQPEXBXSA-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

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 (2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one?
The IUPAC name of (2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one (CID 10752179) is (2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one.
What is the SMILES notation for (2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one?
The canonical SMILES for (2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one is CC1=C2[C@@H]3CC(C)(C)C[C@@H]3C(=O)[C@@]2(C)C[C@H]1O.
What is the InChIKey of (2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one?
The InChIKey is DMCWLSNRDNSZJO-RSQPEXBXSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-11,16H,5-7H2,1-4H3/t9-,10+,11-,15+/m1/s1.
What are the key properties of (2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one?
(2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-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 (2R,3bR,6aS,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one is sourced from PubChem (CID 10752179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).