[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate

C22H42O9 — CID 87771097

IUPAC[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate
SMILESCCCCCCCC(O)C(CCCCCC)C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C22H42O9/c1-3-5-7-9-11-13-16(24)15(12-10-8-6-4-2)21(29)31-22(30)20(28)19(27)18(26)17(25)14-23/h15-20,23-28H,3-14H2,1-2H3/t15?,16?,17-,18-,19+,20-/m1/s1
InChIKeyGJFALQFAXDOKBN-GMKFIIMMSA-N
MW450.57 g/mol
LogP0.80
Rot. Bonds18

About [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate (PubChem CID 87771097) has the molecular formula C22H42O9 and a molecular weight of 450.57 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate
PubChem CID87771097
Molecular FormulaC22H42O9
Molecular Weight450.57 g/mol
Exact Mass450.28
IUPAC Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate
SMILESCCCCCCCC(O)C(CCCCCC)C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C22H42O9/c1-3-5-7-9-11-13-16(24)15(12-10-8-6-4-2)21(29)31-22(30)20(28)19(27)18(26)17(25)14-23/h15-20,23-28H,3-14H2,1-2H3/t15?,16?,17-,18-,19+,20-/m1/s1
InChIKeyGJFALQFAXDOKBN-GMKFIIMMSA-N
XLogP0.80
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate
CID 87784818
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 135149070
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate
CID 139641071
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate
CID 88668429
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate?
The IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate (CID 87771097) is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate?
The canonical SMILES for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate is CCCCCCCC(O)C(CCCCCC)C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate?
The InChIKey is GJFALQFAXDOKBN-GMKFIIMMSA-N. The full InChI is InChI=1S/C22H42O9/c1-3-5-7-9-11-13-16(24)15(12-10-8-6-4-2)21(29)31-22(30)20(28)19(27)18(26)17(25)14-23/h15-20,23-28H,3-14H2,1-2H3/t15?,16?,17-,18-,19+,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate?
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate has a molecular weight of 450.57 g/mol, XLogP of 0.80, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate is sourced from PubChem (CID 87771097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).