(3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one

C15H22O — CID 11333453

IUPAC(3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one
SMILESC=C1CC[C@]2(C)C(=O)[C@H]3CC(C)(C)C[C@H]3[C@H]12
InChIInChI=1S/C15H22O/c1-9-5-6-15(4)12(9)10-7-14(2,3)8-11(10)13(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11+,12+,15+/m1/s1
InChIKeyRAAADWWDBAAYBA-YXMPFFBPSA-N
MW218.34 g/mol
LogP3.59
Rot. Bonds

About (3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one

(3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one (PubChem CID 11333453) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one.

Molecular Properties

Compound Name(3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one
PubChem CID11333453
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one
SMILESC=C1CC[C@]2(C)C(=O)[C@H]3CC(C)(C)C[C@H]3[C@H]12
InChIInChI=1S/C15H22O/c1-9-5-6-15(4)12(9)10-7-14(2,3)8-11(10)13(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11+,12+,15+/m1/s1
InChIKeyRAAADWWDBAAYBA-YXMPFFBPSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one?
The IUPAC name of (3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one (CID 11333453) is (3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one.
What is the SMILES notation for (3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one?
The canonical SMILES for (3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one is C=C1CC[C@]2(C)C(=O)[C@H]3CC(C)(C)C[C@H]3[C@H]12.
What is the InChIKey of (3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one?
The InChIKey is RAAADWWDBAAYBA-YXMPFFBPSA-N. The full InChI is InChI=1S/C15H22O/c1-9-5-6-15(4)12(9)10-7-14(2,3)8-11(10)13(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11+,12+,15+/m1/s1.
What are the key properties of (3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one?
(3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one has a molecular weight of 218.34 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one is sourced from PubChem (CID 11333453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).