ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate

C13H20O4 — CID 10705211

IUPACethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H]1CO[C@@H]2OCCC[C@H]12
InChIInChI=1S/C13H20O4/c1-2-15-12(14)7-3-5-10-9-17-13-11(10)6-4-8-16-13/h3,7,10-11,13H,2,4-6,8-9H2,1H3/b7-3+/t10-,11-,13+/m1/s1
InChIKeyTWPPEFDUBASOPR-SSOAPRJISA-N
MW240.30 g/mol
LogP1.89
Rot. Bonds4

About ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate

ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate (PubChem CID 10705211) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate
PubChem CID10705211
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H]1CO[C@@H]2OCCC[C@H]12
InChIInChI=1S/C13H20O4/c1-2-15-12(14)7-3-5-10-9-17-13-11(10)6-4-8-16-13/h3,7,10-11,13H,2,4-6,8-9H2,1H3/b7-3+/t10-,11-,13+/m1/s1
InChIKeyTWPPEFDUBASOPR-SSOAPRJISA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z,8R)-8-methyl-9-(oxan-2-yloxy)non-2-enoate
CID 10731795
2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one
CID 58370758
ethyl (Z)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate
CID 9998378
ethyl (E)-3-[(2R,3aS,5S,7R,7aS)-2,5-diethoxy-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-7-yl]prop-2-enoate
CID 10969048
[(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate
CID 11076496
ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate
CID 11725817
methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate
CID 11977271
(2S)-2-[(6R,7S)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one
CID 25053248
(2S)-2-[(6R,7R)-6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one
CID 44614684
[(2Z)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate
CID 101341258
[(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate
CID 101341259
ethyl (E,4S,6S,8R,10S)-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undec-2-enoate
CID 175678463

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate (CID 10705211) is ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate is CCOC(=O)/C=C/C[C@@H]1CO[C@@H]2OCCC[C@H]12.
What is the InChIKey of ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate?
The InChIKey is TWPPEFDUBASOPR-SSOAPRJISA-N. The full InChI is InChI=1S/C13H20O4/c1-2-15-12(14)7-3-5-10-9-17-13-11(10)6-4-8-16-13/h3,7,10-11,13H,2,4-6,8-9H2,1H3/b7-3+/t10-,11-,13+/m1/s1.
What are the key properties of ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate?
ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]but-2-enoate is sourced from PubChem (CID 10705211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).