[(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate

C17H26O2 — CID 24862281

IUPAC[(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate
SMILESC=C1[C@H]2[C@@H](C[C@@H]1OC(C)=O)C[C@]1(C)CCC(C)(C)[C@H]21
InChIInChI=1S/C17H26O2/c1-10-13(19-11(2)18)8-12-9-17(5)7-6-16(3,4)15(17)14(10)12/h12-15H,1,6-9H2,2-5H3/t12-,13-,14-,15-,17-/m0/s1
InChIKeyIHWUYFCEAFFNMA-BWJWTDLKSA-N
MW262.39 g/mol
LogP3.96
Rot. Bonds1

About [(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate

[(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate (PubChem CID 24862281) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate.

Molecular Properties

Compound Name[(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate
PubChem CID24862281
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate
SMILESC=C1[C@H]2[C@@H](C[C@@H]1OC(C)=O)C[C@]1(C)CCC(C)(C)[C@H]21
InChIInChI=1S/C17H26O2/c1-10-13(19-11(2)18)8-12-9-17(5)7-6-16(3,4)15(17)14(10)12/h12-15H,1,6-9H2,2-5H3/t12-,13-,14-,15-,17-/m0/s1
InChIKeyIHWUYFCEAFFNMA-BWJWTDLKSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate?
The IUPAC name of [(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate (CID 24862281) is [(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate.
What is the SMILES notation for [(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate?
The canonical SMILES for [(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate is C=C1[C@H]2[C@@H](C[C@@H]1OC(C)=O)C[C@]1(C)CCC(C)(C)[C@H]21.
What is the InChIKey of [(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate?
The InChIKey is IHWUYFCEAFFNMA-BWJWTDLKSA-N. The full InChI is InChI=1S/C17H26O2/c1-10-13(19-11(2)18)8-12-9-17(5)7-6-16(3,4)15(17)14(10)12/h12-15H,1,6-9H2,2-5H3/t12-,13-,14-,15-,17-/m0/s1.
What are the key properties of [(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate?
[(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate has a molecular weight of 262.39 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,3bS,5S,6aR,7aS)-3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl] acetate is sourced from PubChem (CID 24862281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).