methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate

C13H18O3 — CID 162418950

IUPACmethyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@H]3C=CO[C@@]31CCC2
InChIInChI=1S/C13H18O3/c1-15-11(14)12-6-2-4-10-5-9-16-13(10,12)8-3-7-12/h5,9-10H,2-4,6-8H2,1H3/t10-,12-,13+/m1/s1
InChIKeyINTPXADDLDPGMS-RTXFEEFZSA-N
MW222.28 g/mol
LogP2.41
Rot. Bonds1

About methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate

methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate (PubChem CID 162418950) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate
PubChem CID162418950
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@H]3C=CO[C@@]31CCC2
InChIInChI=1S/C13H18O3/c1-15-11(14)12-6-2-4-10-5-9-16-13(10,12)8-3-7-12/h5,9-10H,2-4,6-8H2,1H3/t10-,12-,13+/m1/s1
InChIKeyINTPXADDLDPGMS-RTXFEEFZSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate with MolForge

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Related Compounds

ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 13285078
ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 135057177
ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate
CID 162418840
methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 11345117
Ethyl 7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 13285079
Ethyl 10,10-dimethyl-6-oxaspiro[4.5]dec-7-ene-4-carboxylate
CID 15352877

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate?
The IUPAC name of methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate (CID 162418950) is methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate.
What is the SMILES notation for methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate?
The canonical SMILES for methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate is COC(=O)[C@]12CCC[C@@H]3C=CO[C@@]31CCC2.
What is the InChIKey of methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate?
The InChIKey is INTPXADDLDPGMS-RTXFEEFZSA-N. The full InChI is InChI=1S/C13H18O3/c1-15-11(14)12-6-2-4-10-5-9-16-13(10,12)8-3-7-12/h5,9-10H,2-4,6-8H2,1H3/t10-,12-,13+/m1/s1.
What are the key properties of methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate?
methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate is sourced from PubChem (CID 162418950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).