[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate

C18H34O7 — CID 57158396

IUPAC[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-16(22)25-15(13-20)18(24)17(23)14(21)12-19/h13-15,17-19,21,23-24H,2-12H2,1H3/t14-,15-,17-,18-/m1/s1
InChIKeyCTTXTBKSZMSUFG-JOCBIADPSA-N
MW362.46 g/mol
LogP1.09
Rot. Bonds16

About [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate (PubChem CID 57158396) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
PubChem CID57158396
Molecular FormulaC18H34O7
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-16(22)25-15(13-20)18(24)17(23)14(21)12-19/h13-15,17-19,21,23-24H,2-12H2,1H3/t14-,15-,17-,18-/m1/s1
InChIKeyCTTXTBKSZMSUFG-JOCBIADPSA-N
XLogP1.09
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
CID 54323669
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate
CID 54046755
[(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate
CID 54080902
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487
[(2R,3R,4S,5R)-1,2-dihydroxy-5-methoxy-4-octadecanoyloxy-6-oxohexan-3-yl] octadecanoate
CID 142375402
[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate
CID 54074937
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate?
The IUPAC name of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate (CID 57158396) is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate?
The InChIKey is CTTXTBKSZMSUFG-JOCBIADPSA-N. The full InChI is InChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-16(22)25-15(13-20)18(24)17(23)14(21)12-19/h13-15,17-19,21,23-24H,2-12H2,1H3/t14-,15-,17-,18-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate?
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate has a molecular weight of 362.46 g/mol, XLogP of 1.09, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate is sourced from PubChem (CID 57158396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).