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

C13H18O4 — CID 10705091

IUPACmethyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESC=CCC[C@@H]1CC[C@H]2COC(=O)[C@@]12C(=O)OC
InChIInChI=1S/C13H18O4/c1-3-4-5-9-6-7-10-8-17-12(15)13(9,10)11(14)16-2/h3,9-10H,1,4-8H2,2H3/t9-,10+,13+/m1/s1
InChIKeyVBBOTBWWJOVMSG-NRUUGDAUSA-N
MW238.28 g/mol
LogP1.70
Rot. Bonds4

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

methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 10705091) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID10705091
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESC=CCC[C@@H]1CC[C@H]2COC(=O)[C@@]12C(=O)OC
InChIInChI=1S/C13H18O4/c1-3-4-5-9-6-7-10-8-17-12(15)13(9,10)11(14)16-2/h3,9-10H,1,4-8H2,2H3/t9-,10+,13+/m1/s1
InChIKeyVBBOTBWWJOVMSG-NRUUGDAUSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.70
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,4R,6aR)-4-but-3-enyl-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-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10799154
methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10822332
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 11322659
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11957932
diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate
CID 12682006
(3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 14482484
Diethyl 3-ethenyl-4-methylcyclopentane-1,1-dicarboxylate
CID 15039519

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 10705091) is methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is C=CCC[C@@H]1CC[C@H]2COC(=O)[C@@]12C(=O)OC.
What is the InChIKey of methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is VBBOTBWWJOVMSG-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-5-9-6-7-10-8-17-12(15)13(9,10)11(14)16-2/h3,9-10H,1,4-8H2,2H3/t9-,10+,13+/m1/s1.
What are the key properties of methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 10705091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).