[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate

C27H54O8 — CID 87784619

IUPAC[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)CC(=O)OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C27H54O8/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)19-23(30)35-27(34)26(33)25(32)24(31)22(29)20-28/h21-22,24-29,31-34H,3-20H2,1-2H3/t21?,22-,24-,25+,26+,27?/m1/s1
InChIKeyLGFPZCCWODWZRO-ZXFHWMTNSA-N
MW506.72 g/mol
LogP3.57
Rot. Bonds24

About [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate

[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate (PubChem CID 87784619) has the molecular formula C27H54O8 and a molecular weight of 506.72 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate
PubChem CID87784619
Molecular FormulaC27H54O8
Molecular Weight506.72 g/mol
Exact Mass506.38
IUPAC Name[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)CC(=O)OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C27H54O8/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)19-23(30)35-27(34)26(33)25(32)24(31)22(29)20-28/h21-22,24-29,31-34H,3-20H2,1-2H3/t21?,22-,24-,25+,26+,27?/m1/s1
InChIKeyLGFPZCCWODWZRO-ZXFHWMTNSA-N
XLogP3.57
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 53.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate
CID 87784818
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate
CID 87784517
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
propan-2-yl 3-hexylundecanoate
CID 58322024
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
2,3-dihydroxypropanoyl 3-heptylundecanoate
CID 172558943
5-hydroxyhexan-2-yl 3-octyltridecanoate
CID 87784923
1,2,3-trihydroxypropyl heptanoate
CID 140504504
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
ethyl 3-butylnonanoate
CID 131636821
butyl 3-dodecylheptadecanoate
CID 23148765

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate?
The IUPAC name of [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate (CID 87784619) is [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate?
The canonical SMILES for [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate is CCCCCCCCCCC(CCCCCCCC)CC(=O)OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate?
The InChIKey is LGFPZCCWODWZRO-ZXFHWMTNSA-N. The full InChI is InChI=1S/C27H54O8/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)19-23(30)35-27(34)26(33)25(32)24(31)22(29)20-28/h21-22,24-29,31-34H,3-20H2,1-2H3/t21?,22-,24-,25+,26+,27?/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate?
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate has a molecular weight of 506.72 g/mol, XLogP of 3.57, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate is sourced from PubChem (CID 87784619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).