[(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate

C30H54O9 — CID 54080902

IUPAC[(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]([C@H](OC(=O)CCCCCCC)[C@H](C=O)OC(=O)CCCCCCC)[C@H](O)CO
InChIInChI=1S/C30H54O9/c1-4-7-10-13-16-19-26(34)37-25(23-32)30(39-28(36)21-18-15-12-9-6-3)29(24(33)22-31)38-27(35)20-17-14-11-8-5-2/h23-25,29-31,33H,4-22H2,1-3H3/t24-,25+,29+,30-/m1/s1
InChIKeyMNAREMGKNRSCRH-VMGOQZOXSA-N
MW558.75 g/mol
LogP5.36
Rot. Bonds26

About [(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate

[(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate (PubChem CID 54080902) has the molecular formula C30H54O9 and a molecular weight of 558.75 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate
PubChem CID54080902
Molecular FormulaC30H54O9
Molecular Weight558.75 g/mol
Exact Mass558.38
IUPAC Name[(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]([C@H](OC(=O)CCCCCCC)[C@H](C=O)OC(=O)CCCCCCC)[C@H](O)CO
InChIInChI=1S/C30H54O9/c1-4-7-10-13-16-19-26(34)37-25(23-32)30(39-28(36)21-18-15-12-9-6-3)29(24(33)22-31)38-27(35)20-17-14-11-8-5-2/h23-25,29-31,33H,4-22H2,1-3H3/t24-,25+,29+,30-/m1/s1
InChIKeyMNAREMGKNRSCRH-VMGOQZOXSA-N
XLogP5.36
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate
CID 142375402
[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
CID 54323669
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate
CID 54046755
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
1,2,3-trihydroxypropyl octadec-9-enoate
CID 54315140
[(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate
CID 151266234
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
CID 87698385
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
[(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate
CID 137357148
[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
CID 91085686

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate?
The IUPAC name of [(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate (CID 54080902) is [(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate?
The canonical SMILES for [(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate is CCCCCCCC(=O)O[C@H]([C@H](OC(=O)CCCCCCC)[C@H](C=O)OC(=O)CCCCCCC)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate?
The InChIKey is MNAREMGKNRSCRH-VMGOQZOXSA-N. The full InChI is InChI=1S/C30H54O9/c1-4-7-10-13-16-19-26(34)37-25(23-32)30(39-28(36)21-18-15-12-9-6-3)29(24(33)22-31)38-27(35)20-17-14-11-8-5-2/h23-25,29-31,33H,4-22H2,1-3H3/t24-,25+,29+,30-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate?
[(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate has a molecular weight of 558.75 g/mol, XLogP of 5.36, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate is sourced from PubChem (CID 54080902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).