[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate

C25H48O8 — CID 88861811

IUPAC[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(C)=O
InChIInChI=1S/C25H48O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)25(32)33-18-21(28)23(30)24(31)22(29)19(2)26/h20-24,27-31H,3-18H2,1-2H3/t20?,21-,22+,23-,24-/m1/s1
InChIKeyZMHKQHTZIAVOJS-VIUFCWKLSA-N
MW476.65 g/mol
LogP2.79
Rot. Bonds22

About [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate (PubChem CID 88861811) has the molecular formula C25H48O8 and a molecular weight of 476.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate
PubChem CID88861811
Molecular FormulaC25H48O8
Molecular Weight476.65 g/mol
Exact Mass476.33
IUPAC Name[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(C)=O
InChIInChI=1S/C25H48O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)25(32)33-18-21(28)23(30)24(31)22(29)19(2)26/h20-24,27-31H,3-18H2,1-2H3/t20?,21-,22+,23-,24-/m1/s1
InChIKeyZMHKQHTZIAVOJS-VIUFCWKLSA-N
XLogP2.79
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4,5,6,7-pentahydroxytricosan-2-one
CID 174361603
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
ethyl 2-hydroxyheptanoate
CID 12743783
3-hydroxydecan-2-one
CID 12524096
5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811798
propyl 2,3-dihydroxyoctadecanoate
CID 87250808
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate (CID 88861811) is [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCC(O)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate?
The InChIKey is ZMHKQHTZIAVOJS-VIUFCWKLSA-N. The full InChI is InChI=1S/C25H48O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)25(32)33-18-21(28)23(30)24(31)22(29)19(2)26/h20-24,27-31H,3-18H2,1-2H3/t20?,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate?
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate has a molecular weight of 476.65 g/mol, XLogP of 2.79, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate is sourced from PubChem (CID 88861811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).