5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one

C26H40O7 — CID 163113934

IUPAC5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one
SMILESCCOC1C=C(CCCC(O)CC/C=C(\C)CCC[C@@H](C)CC2(O)C=C(C)C(=O)O2)C(=O)O1
InChIInChI=1S/C26H40O7/c1-5-31-23-15-21(25(29)32-23)12-8-14-22(27)13-7-10-18(2)9-6-11-19(3)16-26(30)17-20(4)24(28)33-26/h10,15,17,19,22-23,27,30H,5-9,11-14,16H2,1-4H3/b18-10+/t19-,22?,23?,26?/m1/s1
InChIKeyUGOCBUUDUANLSS-ODRVPZKYSA-N
MW464.60 g/mol
LogP4.48
Rot. Bonds15

About 5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one

5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one (PubChem CID 163113934) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is 5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one.

Molecular Properties

Compound Name5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one
PubChem CID163113934
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one
SMILESCCOC1C=C(CCCC(O)CC/C=C(\C)CCC[C@@H](C)CC2(O)C=C(C)C(=O)O2)C(=O)O1
InChIInChI=1S/C26H40O7/c1-5-31-23-15-21(25(29)32-23)12-8-14-22(27)13-7-10-18(2)9-6-11-19(3)16-26(30)17-20(4)24(28)33-26/h10,15,17,19,22-23,27,30H,5-9,11-14,16H2,1-4H3/b18-10+/t19-,22?,23?,26?/m1/s1
InChIKeyUGOCBUUDUANLSS-ODRVPZKYSA-N
XLogP4.48
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one?
The IUPAC name of 5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one (CID 163113934) is 5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one.
What is the SMILES notation for 5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one?
The canonical SMILES for 5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one is CCOC1C=C(CCCC(O)CC/C=C(\C)CCC[C@@H](C)CC2(O)C=C(C)C(=O)O2)C(=O)O1.
What is the InChIKey of 5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one?
The InChIKey is UGOCBUUDUANLSS-ODRVPZKYSA-N. The full InChI is InChI=1S/C26H40O7/c1-5-31-23-15-21(25(29)32-23)12-8-14-22(27)13-7-10-18(2)9-6-11-19(3)16-26(30)17-20(4)24(28)33-26/h10,15,17,19,22-23,27,30H,5-9,11-14,16H2,1-4H3/b18-10+/t19-,22?,23?,26?/m1/s1.
What are the key properties of 5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one?
5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one has a molecular weight of 464.60 g/mol, XLogP of 4.48, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E,2R)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-10-hydroxy-2,6-dimethyltridec-6-enyl]-5-hydroxy-3-methylfuran-2-one is sourced from PubChem (CID 163113934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).