methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate

C10H14O4 — CID 11148302

IUPACmethyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H]2CCO[C@@]21OC
InChIInChI=1S/C10H14O4/c1-12-9(11)8-4-3-7-5-6-14-10(7,8)13-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyAMAHRKVSFHUXFR-MRTMQBJTSA-N
MW198.22 g/mol
LogP0.72
Rot. Bonds2

About methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate

methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate (PubChem CID 11148302) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate
PubChem CID11148302
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H]2CCO[C@@]21OC
InChIInChI=1S/C10H14O4/c1-12-9(11)8-4-3-7-5-6-14-10(7,8)13-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyAMAHRKVSFHUXFR-MRTMQBJTSA-N
XLogP0.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate with MolForge

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Related Compounds

Ethyl 1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 11789092
Methyl {(3ar,6as)-3,3a,4,6a-tetrahydro-1h-cyclopenta[c]furan-1-yl}acetate
CID 132278896
Methyl {(3ar,6as)-3,3a,6,6a-tetrahydro-1h-cyclopenta[c]-furan-1-yl}acetate
CID 132279841
methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate
CID 134988145
methyl 2-[(2R,3aR,6aS)-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]acetate
CID 10631269
Methyl 1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 11344621
methyl (6S,9R)-6,9-dimethyl-1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 21605426
methyl (6R,9R)-9-methyl-1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 21605427
methyl (6S,9R)-9-methyl-1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 21605428
methyl (6R,9R)-6,9-dimethyl-1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 21605429
methyl 2-[(3aR,6aS)-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]acetate
CID 101685757
methyl 2-[(3aS,6aR)-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]acetate
CID 101685758

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate?
The IUPAC name of methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate (CID 11148302) is methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate.
What is the SMILES notation for methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate?
The canonical SMILES for methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate is COC(=O)[C@H]1C=C[C@@H]2CCO[C@@]21OC.
What is the InChIKey of methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate?
The InChIKey is AMAHRKVSFHUXFR-MRTMQBJTSA-N. The full InChI is InChI=1S/C10H14O4/c1-12-9(11)8-4-3-7-5-6-14-10(7,8)13-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8-,10+/m1/s1.
What are the key properties of methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate?
methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6S,6aS)-6a-methoxy-2,3,3a,6-tetrahydrocyclopenta[b]furan-6-carboxylate is sourced from PubChem (CID 11148302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).