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

C31H60O8 — CID 87784818

IUPAC[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C31H60O8/c1-3-5-7-9-11-13-14-16-18-20-22-25(21-19-17-15-12-10-8-6-4-2)23-27(34)39-31(38)30(37)29(36)28(35)26(33)24-32/h25-26,28-30,32-33,35-37H,3-24H2,1-2H3/t25?,26-,28-,29+,30-/m1/s1
InChIKeyVFWVRWSABGVTMI-RLHFKTQGSA-N
MW560.81 g/mol
LogP5.34
Rot. Bonds27

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

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate (PubChem CID 87784818) has the molecular formula C31H60O8 and a molecular weight of 560.81 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate
PubChem CID87784818
Molecular FormulaC31H60O8
Molecular Weight560.81 g/mol
Exact Mass560.43
IUPAC Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C31H60O8/c1-3-5-7-9-11-13-14-16-18-20-22-25(21-19-17-15-12-10-8-6-4-2)23-27(34)39-31(38)30(37)29(36)28(35)26(33)24-32/h25-26,28-30,32-33,35-37H,3-24H2,1-2H3/t25?,26-,28-,29+,30-/m1/s1
InChIKeyVFWVRWSABGVTMI-RLHFKTQGSA-N
XLogP5.34
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.81
LogP ≤ 55.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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] 3-decylpentadecanoate with MolForge

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Related Compounds

[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate
CID 87784517
2,3-dihydroxypropanoyl 3-heptylundecanoate
CID 172558943
pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 135149070
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate
CID 87784619
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate
CID 87771097
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
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
butyl 3-dodecylheptadecanoate
CID 23148765
ethyl 3-butylnonanoate
CID 131636821
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate?
The IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate (CID 87784818) is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate?
The canonical SMILES for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate is CCCCCCCCCCCCC(CCCCCCCCCC)CC(=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] 3-decylpentadecanoate?
The InChIKey is VFWVRWSABGVTMI-RLHFKTQGSA-N. The full InChI is InChI=1S/C31H60O8/c1-3-5-7-9-11-13-14-16-18-20-22-25(21-19-17-15-12-10-8-6-4-2)23-27(34)39-31(38)30(37)29(36)28(35)26(33)24-32/h25-26,28-30,32-33,35-37H,3-24H2,1-2H3/t25?,26-,28-,29+,30-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate?
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate has a molecular weight of 560.81 g/mol, XLogP of 5.34, 27 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate is sourced from PubChem (CID 87784818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).