[(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate

C13H16O4 — CID 11831414

IUPAC[(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate
SMILESCC(=O)O[C@H]1C=CCC12CC=C[C@H]2OC(C)=O
InChIInChI=1S/C13H16O4/c1-9(14)16-11-5-3-7-13(11)8-4-6-12(13)17-10(2)15/h3-6,11-12H,7-8H2,1-2H3/t11-,12+,13?
InChIKeyMCBGBNMWOVHHPT-FUNVUKJBSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds2

About [(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate

[(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate (PubChem CID 11831414) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate.

Molecular Properties

Compound Name[(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate
PubChem CID11831414
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate
SMILESCC(=O)O[C@H]1C=CCC12CC=C[C@H]2OC(C)=O
InChIInChI=1S/C13H16O4/c1-9(14)16-11-5-3-7-13(11)8-4-6-12(13)17-10(2)15/h3-6,11-12H,7-8H2,1-2H3/t11-,12+,13?
InChIKeyMCBGBNMWOVHHPT-FUNVUKJBSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate?
The IUPAC name of [(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate (CID 11831414) is [(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate.
What is the SMILES notation for [(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate?
The canonical SMILES for [(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate is CC(=O)O[C@H]1C=CCC12CC=C[C@H]2OC(C)=O.
What is the InChIKey of [(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate?
The InChIKey is MCBGBNMWOVHHPT-FUNVUKJBSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(14)16-11-5-3-7-13(11)8-4-6-12(13)17-10(2)15/h3-6,11-12H,7-8H2,1-2H3/t11-,12+,13?.
What are the key properties of [(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate?
[(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate has a molecular weight of 236.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,9S)-4-acetyloxyspiro[4.4]nona-2,7-dien-9-yl] acetate is sourced from PubChem (CID 11831414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).