methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate

C14H20O3 — CID 135039870

IUPACmethyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
SMILESC=CCC[C@@]12CCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C14H20O3/c1-4-5-8-14-9-6-7-13(14,12(15)16-3)10-11(2)17-14/h4,10H,1,5-9H2,2-3H3/t13-,14-/m1/s1
InChIKeyWSPZPPJIOUTICG-ZIAGYGMSSA-N
MW236.31 g/mol
LogP2.97
Rot. Bonds4

About methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate

methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate (PubChem CID 135039870) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
PubChem CID135039870
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
SMILESC=CCC[C@@]12CCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C14H20O3/c1-4-5-8-14-9-6-7-13(14,12(15)16-3)10-11(2)17-14/h4,10H,1,5-9H2,2-3H3/t13-,14-/m1/s1
InChIKeyWSPZPPJIOUTICG-ZIAGYGMSSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate with MolForge

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Related Compounds

methyl (3aR,6aS)-3-oxo-1,2,6,6a-tetrahydropentalene-3a-carboxylate
CID 12140620
methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate
CID 135012462
methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135012578
methyl (3aS,6aR)-2,6a-dimethyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135015773
methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
CID 135039981
methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135040034
ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate
CID 138979913
ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate
CID 162418840
(3aS,6S,6aR)-6a-methylspiro[4,5-dihydro-3aH-cyclopenta[b]furan-6,3'-oxolane]-2'-one
CID 162418951
methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate
CID 11107698
dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate
CID 102002824
Ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate
CID 21348855

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate (CID 135039870) is methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate is C=CCC[C@@]12CCC[C@]1(C(=O)OC)C=C(C)O2.
What is the InChIKey of methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The InChIKey is WSPZPPJIOUTICG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-5-8-14-9-6-7-13(14,12(15)16-3)10-11(2)17-14/h4,10H,1,5-9H2,2-3H3/t13-,14-/m1/s1.
What are the key properties of methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate is sourced from PubChem (CID 135039870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).