methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

C13H16O3 — CID 102157245

IUPACmethyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESC=CCCC1=C(C(=O)OC)[C@H]2CC=C[C@H]2O1
InChIInChI=1S/C13H16O3/c1-3-4-7-11-12(13(14)15-2)9-6-5-8-10(9)16-11/h3,5,8-10H,1,4,6-7H2,2H3/t9-,10+/m0/s1
InChIKeyDEQNRANBGHGJIN-VHSXEESVSA-N
MW220.27 g/mol
LogP2.35
Rot. Bonds4

About methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (PubChem CID 102157245) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
PubChem CID102157245
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESC=CCCC1=C(C(=O)OC)[C@H]2CC=C[C@H]2O1
InChIInChI=1S/C13H16O3/c1-3-4-7-11-12(13(14)15-2)9-6-5-8-10(9)16-11/h3,5,8-10H,1,4,6-7H2,2H3/t9-,10+/m0/s1
InChIKeyDEQNRANBGHGJIN-VHSXEESVSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate with MolForge

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Related Compounds

(2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one
CID 145954038
3-Furancarboxylic acid, 5-ethenyl-4,5-dihydro-2-methyl-, methyl ester
CID 11829832
Ethyl 5-ethenyl-2-methyl-4,5-dihydrofuran-3-carboxylate
CID 12573427
Methyl 2-ethenyl-5-(2-methoxy-2-oxoethyl)-2,3-dihydrofuran-4-carboxylate
CID 14956101
4-Carbethoxy-2-(2-methyl-1-propenyl)-3,3,5-trimethyl-2,3-dihydrofuran
CID 14912371
Methyl 2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459708
methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459709
methyl (4R,5S)-4-ethoxy-5-methylcyclopentene-1-carboxylate
CID 15937090
Methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate
CID 24946865
Ethanone, 1-[(3aS,6aS)-3a,6a-dihydro-2-methyl-4H-cyclopenta[b]furan-3-yl]-
CID 45086292
methyl (3aS,6aS)-5-(2-methoxy-2-oxoethyl)-3a,6a-dihydrofuro[3,2-b]furan-6-carboxylate
CID 101395708
Methyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate
CID 102157244

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The IUPAC name of methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (CID 102157245) is methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.
What is the SMILES notation for methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The canonical SMILES for methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is C=CCCC1=C(C(=O)OC)[C@H]2CC=C[C@H]2O1.
What is the InChIKey of methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The InChIKey is DEQNRANBGHGJIN-VHSXEESVSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-7-11-12(13(14)15-2)9-6-5-8-10(9)16-11/h3,5,8-10H,1,4,6-7H2,2H3/t9-,10+/m0/s1.
What are the key properties of methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 102157245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).