methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate

C15H22O3 — CID 135039981

IUPACmethyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
SMILESC=CCC[C@@]12CCCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C15H22O3/c1-4-5-9-15-10-7-6-8-14(15,13(16)17-3)11-12(2)18-15/h4,11H,1,5-10H2,2-3H3/t14-,15-/m1/s1
InChIKeyKKVYDTMIMMREJW-HUUCEWRRSA-N
MW250.34 g/mol
LogP3.36
Rot. Bonds4

About methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate

methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate (PubChem CID 135039981) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
PubChem CID135039981
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
SMILESC=CCC[C@@]12CCCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C15H22O3/c1-4-5-9-15-10-7-6-8-14(15,13(16)17-3)11-12(2)18-15/h4,11H,1,5-10H2,2-3H3/t14-,15-/m1/s1
InChIKeyKKVYDTMIMMREJW-HUUCEWRRSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate with MolForge

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Related Compounds

methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
CID 135012204
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-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135039870
methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
CID 135039921
methyl (3aS,7aS)-7a-ethenyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
CID 135039936
3-Cyclohexyl-3,5-dimethylfuran-2-one
CID 67068040
ethyl (3aR,7aS)-4-oxo-5,6,7,7a-tetrahydro-1H-indene-3a-carboxylate
CID 12140626
Methyl 2-tert-butyl-1-oxaspiro[4.5]dec-2-ene-4-carboxylate
CID 12709617
(3aS,6aR,10aR)-3a-(1-methoxyethenyl)-6,6a,7,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-2-one
CID 15529986
trans-ethyl (1R,2S)-2-hydroxy-1,2-bis(prop-2-enyl)cyclohexane-1-carboxylate
CID 16096657
cis-ethyl (1S,2S)-2-hydroxy-1,2-bis(prop-2-enyl)cyclohexane-1-carboxylate
CID 16096658
ethyl (4aS,8aS)-8a-hydroxy-1,2,3,4,5,8-hexahydronaphthalene-4a-carboxylate
CID 16096663

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The IUPAC name of methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate (CID 135039981) is methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate is C=CCC[C@@]12CCCC[C@]1(C(=O)OC)C=C(C)O2.
What is the InChIKey of methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The InChIKey is KKVYDTMIMMREJW-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-5-9-15-10-7-6-8-14(15,13(16)17-3)11-12(2)18-15/h4,11H,1,5-10H2,2-3H3/t14-,15-/m1/s1.
What are the key properties of methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-7a-but-3-enyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate is sourced from PubChem (CID 135039981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).