methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate

C14H22O4 — CID 101410292

IUPACmethyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate
SMILESCCC[C@@]12C/C(=C\C(=O)OC)O[C@H]1CCC[C@H]2O
InChIInChI=1S/C14H22O4/c1-3-7-14-9-10(8-13(16)17-2)18-12(14)6-4-5-11(14)15/h8,11-12,15H,3-7,9H2,1-2H3/b10-8+/t11-,12+,14+/m1/s1
InChIKeyCZKVMNPENFTTAF-BFFPPAGTSA-N
MW254.33 g/mol
LogP2.16
Rot. Bonds3

About methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate

methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate (PubChem CID 101410292) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate
PubChem CID101410292
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate
SMILESCCC[C@@]12C/C(=C\C(=O)OC)O[C@H]1CCC[C@H]2O
InChIInChI=1S/C14H22O4/c1-3-7-14-9-10(8-13(16)17-2)18-12(14)6-4-5-11(14)15/h8,11-12,15H,3-7,9H2,1-2H3/b10-8+/t11-,12+,14+/m1/s1
InChIKeyCZKVMNPENFTTAF-BFFPPAGTSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate with MolForge

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Related Compounds

methyl (2Z)-2-[(5S)-5-methyloxolan-2-ylidene]acetate
CID 12012875
methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate
CID 173368776
methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
CID 11161842
methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate
CID 11482659
methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate
CID 100936873
methyl (2Z)-2-(8-benzyloxocan-2-ylidene)acetate
CID 15399312
methyl (2E)-2-(oxolan-2-ylidene)acetate
CID 12999931
methyl (2Z)-2-(oxepan-2-ylidene)acetate
CID 13430116
trans-methyl (1R,2R)-1-butyl-2-hydroxycyclopentane-1-carboxylate
CID 100924279
methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
CID 178191203
methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate
CID 13460372
methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 11437571

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate (CID 101410292) is methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate is CCC[C@@]12C/C(=C\C(=O)OC)O[C@H]1CCC[C@H]2O.
What is the InChIKey of methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate?
The InChIKey is CZKVMNPENFTTAF-BFFPPAGTSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-7-14-9-10(8-13(16)17-2)18-12(14)6-4-5-11(14)15/h8,11-12,15H,3-7,9H2,1-2H3/b10-8+/t11-,12+,14+/m1/s1.
What are the key properties of methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate?
methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate has a molecular weight of 254.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate is sourced from PubChem (CID 101410292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).