[(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate

C16H24O3 — CID 10563588

IUPAC[(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate
SMILESC=C1CCC[C@@]2(C)CC[C@H]([C@H](OC(C)=O)C(C)=O)[C@@H]12
InChIInChI=1S/C16H24O3/c1-10-6-5-8-16(4)9-7-13(14(10)16)15(11(2)17)19-12(3)18/h13-15H,1,5-9H2,2-4H3/t13-,14+,15+,16-/m0/s1
InChIKeyCOFDNEITSOJQPL-JJXSEGSLSA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds3

About [(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate

[(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate (PubChem CID 10563588) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate
PubChem CID10563588
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate
SMILESC=C1CCC[C@@]2(C)CC[C@H]([C@H](OC(C)=O)C(C)=O)[C@@H]12
InChIInChI=1S/C16H24O3/c1-10-6-5-8-16(4)9-7-13(14(10)16)15(11(2)17)19-12(3)18/h13-15H,1,5-9H2,2-4H3/t13-,14+,15+,16-/m0/s1
InChIKeyCOFDNEITSOJQPL-JJXSEGSLSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate?
The IUPAC name of [(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate (CID 10563588) is [(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate.
What is the SMILES notation for [(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate?
The canonical SMILES for [(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate is C=C1CCC[C@@]2(C)CC[C@H]([C@H](OC(C)=O)C(C)=O)[C@@H]12.
What is the InChIKey of [(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate?
The InChIKey is COFDNEITSOJQPL-JJXSEGSLSA-N. The full InChI is InChI=1S/C16H24O3/c1-10-6-5-8-16(4)9-7-13(14(10)16)15(11(2)17)19-12(3)18/h13-15H,1,5-9H2,2-4H3/t13-,14+,15+,16-/m0/s1.
What are the key properties of [(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate?
[(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate has a molecular weight of 264.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate is sourced from PubChem (CID 10563588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).