[(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate

C12H16O2 — CID 12064082

IUPAC[(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate
SMILESC=C[C@H]1C[C@H]2C=CC(OC(C)=O)[C@H]2C1
InChIInChI=1S/C12H16O2/c1-3-9-6-10-4-5-12(11(10)7-9)14-8(2)13/h3-5,9-12H,1,6-7H2,2H3/t9-,10+,11-,12?/m0/s1
InChIKeyQSYONHUIRNWECF-PSIUFMSWSA-N
MW192.26 g/mol
LogP2.32
Rot. Bonds2

About [(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate

[(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate (PubChem CID 12064082) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is [(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate.

Molecular Properties

Compound Name[(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate
PubChem CID12064082
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name[(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate
SMILESC=C[C@H]1C[C@H]2C=CC(OC(C)=O)[C@H]2C1
InChIInChI=1S/C12H16O2/c1-3-9-6-10-4-5-12(11(10)7-9)14-8(2)13/h3-5,9-12H,1,6-7H2,2H3/t9-,10+,11-,12?/m0/s1
InChIKeyQSYONHUIRNWECF-PSIUFMSWSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate with MolForge

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Related Compounds

Vetivert acetate
CID 8347
2-Propenoic acid, 3a,4,7,7a-tetrahydro-4,7-methano-1H-indenyl ester
CID 39850
Butanoic acid, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indenyl ester
CID 44153588
10-Methyldodec-2-en-4-olide
CID 21778198
Hexahydro-4,7-methano-1H-indenyl acrylate
CID 3037072
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl acetate
CID 13495562
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl isobutyrate
CID 44149070
(2S)-2-[(6S)-6-methyloctyl]-2H-uran-5-one
CID 156581188
[(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate
CID 13218118
[(1S,7R)-3-tricyclo[5.2.1.02,6]dec-8-enyl] prop-2-enoate
CID 92043233
[(3R,6S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 135214442
6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, 6-propanoate
CID 112053

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate?
The IUPAC name of [(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate (CID 12064082) is [(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate.
What is the SMILES notation for [(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate?
The canonical SMILES for [(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate is C=C[C@H]1C[C@H]2C=CC(OC(C)=O)[C@H]2C1.
What is the InChIKey of [(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate?
The InChIKey is QSYONHUIRNWECF-PSIUFMSWSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-9-6-10-4-5-12(11(10)7-9)14-8(2)13/h3-5,9-12H,1,6-7H2,2H3/t9-,10+,11-,12?/m0/s1.
What are the key properties of [(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate?
[(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate has a molecular weight of 192.26 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6aS)-5-ethenyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl] acetate is sourced from PubChem (CID 12064082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).