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

C16H26O6 — CID 10969048

IUPACethyl (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
SMILESCCOC(=O)/C=C/[C@H]1O[C@H](OCC)C[C@@H]2C[C@H](OCC)O[C@@H]21
InChIInChI=1S/C16H26O6/c1-4-18-13(17)8-7-12-16-11(9-14(21-12)19-5-2)10-15(22-16)20-6-3/h7-8,11-12,14-16H,4-6,9-10H2,1-3H3/b8-7+/t11-,12-,14+,15-,16+/m1/s1
InChIKeyINQRLMWPNIUBKC-HGVPPELXSA-N
MW314.38 g/mol
LogP2.02
Rot. Bonds7

About 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

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 (PubChem CID 10969048) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID10969048
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Nameethyl (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
SMILESCCOC(=O)/C=C/[C@H]1O[C@H](OCC)C[C@@H]2C[C@H](OCC)O[C@@H]21
InChIInChI=1S/C16H26O6/c1-4-18-13(17)8-7-12-16-11(9-14(21-12)19-5-2)10-15(22-16)20-6-3/h7-8,11-12,14-16H,4-6,9-10H2,1-3H3/b8-7+/t11-,12-,14+,15-,16+/m1/s1
InChIKeyINQRLMWPNIUBKC-HGVPPELXSA-N
XLogP2.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C/[C@H]1O[C@H](OCC)C[C@@H]2C[C@H](OCC)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is INQRLMWPNIUBKC-HGVPPELXSA-N. The full InChI is InChI=1S/C16H26O6/c1-4-18-13(17)8-7-12-16-11(9-14(21-12)19-5-2)10-15(22-16)20-6-3/h7-8,11-12,14-16H,4-6,9-10H2,1-3H3/b8-7+/t11-,12-,14+,15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 314.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10969048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).