methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

C11H14O4 — CID 10822332

IUPACmethyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESC=C[C@@H]1CC[C@]2(C(=O)OC)C(=O)OC[C@H]12
InChIInChI=1S/C11H14O4/c1-3-7-4-5-11(9(12)14-2)8(7)6-15-10(11)13/h3,7-8H,1,4-6H2,2H3/t7-,8-,11+/m1/s1
InChIKeyKRKFLQIRGHWCRC-XLDPMVHQSA-N
MW210.23 g/mol
LogP0.91
Rot. Bonds2

About methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 10822332) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID10822332
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESC=C[C@@H]1CC[C@]2(C(=O)OC)C(=O)OC[C@H]12
InChIInChI=1S/C11H14O4/c1-3-7-4-5-11(9(12)14-2)8(7)6-15-10(11)13/h3,7-8H,1,4-6H2,2H3/t7-,8-,11+/m1/s1
InChIKeyKRKFLQIRGHWCRC-XLDPMVHQSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tetrakis(ethoxycarbonyl)norbornene
CID 15309121
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2,6-Dimethyl-4-oxatricyclo[5.2.1.0(2,6)]dec-8-en-3-one
CID 548788
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10705091
methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10799154
methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 11322659
trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11957932
Diethyl 3-ethenyl-4-methylcyclopentane-1,1-dicarboxylate
CID 15039519
Methyl 6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 72801077
methyl (2R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate
CID 134832868
(2S,6S,7R)-2-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134857128

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 10822332) is methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is C=C[C@@H]1CC[C@]2(C(=O)OC)C(=O)OC[C@H]12.
What is the InChIKey of methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is KRKFLQIRGHWCRC-XLDPMVHQSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-7-4-5-11(9(12)14-2)8(7)6-15-10(11)13/h3,7-8H,1,4-6H2,2H3/t7-,8-,11+/m1/s1.
What are the key properties of methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 10822332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).