methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate

C14H16O3 — CID 134976163

IUPACmethyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC=C1CCCC12
InChIInChI=1S/C14H16O3/c1-17-13(16)14-8-7-12(15)11(14)6-5-9-3-2-4-10(9)14/h5,7-8,10-11H,2-4,6H2,1H3/t10?,11-,14+/m1/s1
InChIKeyGOPJLKFEGFLTAL-DRKXBUQZSA-N
MW232.28 g/mol
LogP2.03
Rot. Bonds1

About methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate

methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate (PubChem CID 134976163) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate.

Molecular Properties

Compound Namemethyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate
PubChem CID134976163
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC=C1CCCC12
InChIInChI=1S/C14H16O3/c1-17-13(16)14-8-7-12(15)11(14)6-5-9-3-2-4-10(9)14/h5,7-8,10-11H,2-4,6H2,1H3/t10?,11-,14+/m1/s1
InChIKeyGOPJLKFEGFLTAL-DRKXBUQZSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate with MolForge

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Related Compounds

ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
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[(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate
CID 163186701
Ethyl 5-oxotricyclo[5.2.1.0<2,6>]deca-3,8-diene-2-carboxylate
CID 4170118
(3S,5R)-5-((4R,5R)-4,5-dimethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-inden-4-yl)-3-methyl-3-vinyldihydrofuran-2(3H)-one
CID 14020749
ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
CID 58635903
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
methyl (4S)-6-oxo-1,2,3,3a,4,5-hexahydroindene-4-carboxylate
CID 359547
Callicarboric acid B
CID 171117719
Noreremophilane
CID 11424883
Methyl 2-(4-methyl-2-oxocyclohex-3-en-1-yl)propanoate
CID 13946048
methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
CID 15022262

Frequently Asked Questions

What is the IUPAC name of methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate?
The IUPAC name of methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate (CID 134976163) is methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate.
What is the SMILES notation for methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate?
The canonical SMILES for methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate is COC(=O)[C@]12C=CC(=O)[C@H]1CC=C1CCCC12.
What is the InChIKey of methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate?
The InChIKey is GOPJLKFEGFLTAL-DRKXBUQZSA-N. The full InChI is InChI=1S/C14H16O3/c1-17-13(16)14-8-7-12(15)11(14)6-5-9-3-2-4-10(9)14/h5,7-8,10-11H,2-4,6H2,1H3/t10?,11-,14+/m1/s1.
What are the key properties of methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate?
methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate is sourced from PubChem (CID 134976163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).