4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid

C20H32O8 — CID 135023071

IUPAC4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid
SMILESCCCCCCC[C@H]1OC(=O)CCC(OC(=O)CCC(=O)O)/C=C/[C@H](O)[C@@H]1O
InChIInChI=1S/C20H32O8/c1-2-3-4-5-6-7-16-20(26)15(21)10-8-14(9-12-19(25)28-16)27-18(24)13-11-17(22)23/h8,10,14-16,20-21,26H,2-7,9,11-13H2,1H3,(H,22,23)/b10-8+/t14?,15-,16+,20-/m0/s1
InChIKeyOUOHBCJNWADUGG-FIQVPJBESA-N
MW400.47 g/mol
LogP2.11
Rot. Bonds10

About 4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid

4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid (PubChem CID 135023071) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid
PubChem CID135023071
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid
SMILESCCCCCCC[C@H]1OC(=O)CCC(OC(=O)CCC(=O)O)/C=C/[C@H](O)[C@@H]1O
InChIInChI=1S/C20H32O8/c1-2-3-4-5-6-7-16-20(26)15(21)10-8-14(9-12-19(25)28-16)27-18(24)13-11-17(22)23/h8,10,14-16,20-21,26H,2-7,9,11-13H2,1H3,(H,22,23)/b10-8+/t14?,15-,16+,20-/m0/s1
InChIKeyOUOHBCJNWADUGG-FIQVPJBESA-N
XLogP2.11
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

Seimatopolide A
CID 57409555
Izfxfvsoqmezkb-mnfmdyebsa-
CID 10751829
Stagonolide B
CID 24770095
2,3-dihydroxypropyl (E)-8,11,12-trihydroxyoctadec-9-enoate
CID 76323372
4-[[(3E,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 132967553
4-[[(3E,5R,6S,16R)-6-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-5-yl]oxy]-4-oxobutanoic acid
CID 135338044
Irlixjljaaxrfk-gchfjxrnsa-
CID 10454362
Herbarumin I
CID 101048042
(3E,5S,6R,8R,14S)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 50911007
(3E,5S,6S,8S,14S)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 50911014
(3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 50911017
(3E,5R,6S,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 50911006

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid (CID 135023071) is 4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid is CCCCCCC[C@H]1OC(=O)CCC(OC(=O)CCC(=O)O)/C=C/[C@H](O)[C@@H]1O.
What is the InChIKey of 4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid?
The InChIKey is OUOHBCJNWADUGG-FIQVPJBESA-N. The full InChI is InChI=1S/C20H32O8/c1-2-3-4-5-6-7-16-20(26)15(21)10-8-14(9-12-19(25)28-16)27-18(24)13-11-17(22)23/h8,10,14-16,20-21,26H,2-7,9,11-13H2,1H3,(H,22,23)/b10-8+/t14?,15-,16+,20-/m0/s1.
What are the key properties of 4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid?
4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid has a molecular weight of 400.47 g/mol, XLogP of 2.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 135023071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).