methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate

C16H24O3 — CID 163040499

IUPACmethyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate
SMILESCOC(=O)[C@H]1CCC=C(C)C(=O)[C@H]2CC(C)(C)C[C@@H]12
InChIInChI=1S/C16H24O3/c1-10-6-5-7-11(15(18)19-4)12-8-16(2,3)9-13(12)14(10)17/h6,11-13H,5,7-9H2,1-4H3/t11-,12-,13-/m0/s1
InChIKeySKDVDFOLTUIXCA-AVGNSLFASA-N
MW264.36 g/mol
LogP3.14
Rot. Bonds1

About methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate

methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate (PubChem CID 163040499) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate
PubChem CID163040499
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate
SMILESCOC(=O)[C@H]1CCC=C(C)C(=O)[C@H]2CC(C)(C)C[C@@H]12
InChIInChI=1S/C16H24O3/c1-10-6-5-7-11(15(18)19-4)12-8-16(2,3)9-13(12)14(10)17/h6,11-13H,5,7-9H2,1-4H3/t11-,12-,13-/m0/s1
InChIKeySKDVDFOLTUIXCA-AVGNSLFASA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate?
The IUPAC name of methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate (CID 163040499) is methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate.
What is the SMILES notation for methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate?
The canonical SMILES for methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate is COC(=O)[C@H]1CCC=C(C)C(=O)[C@H]2CC(C)(C)C[C@@H]12.
What is the InChIKey of methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate?
The InChIKey is SKDVDFOLTUIXCA-AVGNSLFASA-N. The full InChI is InChI=1S/C16H24O3/c1-10-6-5-7-11(15(18)19-4)12-8-16(2,3)9-13(12)14(10)17/h6,11-13H,5,7-9H2,1-4H3/t11-,12-,13-/m0/s1.
What are the key properties of methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate?
methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate is sourced from PubChem (CID 163040499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).