2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid

C26H38O10 — CID 54719019

IUPAC2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
SMILESCCCCCC(O)/C=C/C1=C(C/C=C/CCCC(=O)O)C(=O)CC1.O=C1OC([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C20H30O4.C6H8O6/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24;7-1-2(8)5-3(9)4(10)6(11)12-5/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24);2,5,7-10H,1H2/b7-4+,14-12+;/t;2-,5?/m.0/s1
InChIKeyPAZBJQRIQDIEQH-YZUDGFIWSA-N
MW510.58 g/mol
LogP2.94
Rot. Bonds14

About 2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid

2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid (PubChem CID 54719019) has the molecular formula C26H38O10 and a molecular weight of 510.58 g/mol. Its IUPAC name is 2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
PubChem CID54719019
Molecular FormulaC26H38O10
Molecular Weight510.58 g/mol
Exact Mass510.25
IUPAC Name2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
SMILESCCCCCC(O)/C=C/C1=C(C/C=C/CCCC(=O)O)C(=O)CC1.O=C1OC([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C20H30O4.C6H8O6/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24;7-1-2(8)5-3(9)4(10)6(11)12-5/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24);2,5,7-10H,1H2/b7-4+,14-12+;/t;2-,5?/m.0/s1
InChIKeyPAZBJQRIQDIEQH-YZUDGFIWSA-N
XLogP2.94
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 52.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid?
The IUPAC name of 2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid (CID 54719019) is 2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid.
What is the SMILES notation for 2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid?
The canonical SMILES for 2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid is CCCCCC(O)/C=C/C1=C(C/C=C/CCCC(=O)O)C(=O)CC1.O=C1OC([C@@H](O)CO)C(O)=C1O.
What is the InChIKey of 2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid?
The InChIKey is PAZBJQRIQDIEQH-YZUDGFIWSA-N. The full InChI is InChI=1S/C20H30O4.C6H8O6/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24;7-1-2(8)5-3(9)4(10)6(11)12-5/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24);2,5,7-10H,1H2/b7-4+,14-12+;/t;2-,5?/m.0/s1.
What are the key properties of 2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid?
2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid has a molecular weight of 510.58 g/mol, XLogP of 2.94, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid is sourced from PubChem (CID 54719019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).