[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate

C35H68O7 — CID 87784517

IUPAC[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C35H68O7/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-30(25-23-21-19-17-14-12-10-8-6-4-2)27-33(39)42-29-32(38)35(41)34(40)31(37)28-36/h30-31,34-37,40-41H,3-29H2,1-2H3/t30?,31-,34-,35-/m1/s1
InChIKeyJCWLLUKZRPSCOZ-MLLIOWBYSA-N
MW600.92 g/mol
LogP7.58
Rot. Bonds32

About [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate

[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate (PubChem CID 87784517) has the molecular formula C35H68O7 and a molecular weight of 600.92 g/mol. Its IUPAC name is [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate.

Molecular Properties

Compound Name[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate
PubChem CID87784517
Molecular FormulaC35H68O7
Molecular Weight600.92 g/mol
Exact Mass600.50
IUPAC Name[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C35H68O7/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-30(25-23-21-19-17-14-12-10-8-6-4-2)27-33(39)42-29-32(38)35(41)34(40)31(37)28-36/h30-31,34-37,40-41H,3-29H2,1-2H3/t30?,31-,34-,35-/m1/s1
InChIKeyJCWLLUKZRPSCOZ-MLLIOWBYSA-N
XLogP7.58
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.92
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate
CID 87072679
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate
CID 87784818
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate
CID 87655111
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate
CID 87784619
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate
CID 87838346
2,3-dihydroxypropanoyl 3-heptylundecanoate
CID 172558943
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate
CID 87771097
ethyl 3-butylnonanoate
CID 131636821

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate?
The IUPAC name of [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate (CID 87784517) is [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate.
What is the SMILES notation for [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate?
The canonical SMILES for [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate is CCCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate?
The InChIKey is JCWLLUKZRPSCOZ-MLLIOWBYSA-N. The full InChI is InChI=1S/C35H68O7/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-30(25-23-21-19-17-14-12-10-8-6-4-2)27-33(39)42-29-32(38)35(41)34(40)31(37)28-36/h30-31,34-37,40-41H,3-29H2,1-2H3/t30?,31-,34-,35-/m1/s1.
What are the key properties of [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate?
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate has a molecular weight of 600.92 g/mol, XLogP of 7.58, 32 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate is sourced from PubChem (CID 87784517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).