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

C18H34O7 — CID 87072679

IUPAC[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(=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)25-13-15(21)18(24)17(23)14(20)12-19/h14,17-20,23-24H,2-13H2,1H3/t14-,17+,18+/m1/s1
InChIKeyYMQJHZNWHQUKTP-JLSDUUJJSA-N
MW362.46 g/mol
LogP1.09
Rot. Bonds16

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

[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate (PubChem CID 87072679) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate
PubChem CID87072679
Molecular FormulaC18H34O7
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(=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)25-13-15(21)18(24)17(23)14(20)12-19/h14,17-20,23-24H,2-13H2,1H3/t14-,17+,18+/m1/s1
InChIKeyYMQJHZNWHQUKTP-JLSDUUJJSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate
CID 87655111
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate
CID 87784517
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,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxytetracosan-7-one
CID 141256889

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate?
The IUPAC name of [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate (CID 87072679) is [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate.
What is the SMILES notation for [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate?
The canonical SMILES for [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate?
The InChIKey is YMQJHZNWHQUKTP-JLSDUUJJSA-N. The full InChI is InChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-16(22)25-13-15(21)18(24)17(23)14(20)12-19/h14,17-20,23-24H,2-13H2,1H3/t14-,17+,18+/m1/s1.
What are the key properties of [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate?
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 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 [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate is sourced from PubChem (CID 87072679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).