[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate

C38H74O8 — CID 172639001

IUPAC[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C38H74O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(39)31(28-26-24-22-20-18-16-14-12-10-8-6-4-2)37(43)45-30-33-34(40)35(41)36(42)38(44)46-33/h31-36,38-42,44H,3-30H2,1-2H3/t31-,32-,33-,34-,35+,36-,38+/m1/s1
InChIKeyAQVWXIRCPXPVPT-DGHSZEKHSA-N
MW659.00 g/mol
LogP7.88
Rot. Bonds31

About [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate

[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate (PubChem CID 172639001) has the molecular formula C38H74O8 and a molecular weight of 659.00 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
PubChem CID172639001
Molecular FormulaC38H74O8
Molecular Weight659.00 g/mol
Exact Mass658.54
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C38H74O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(39)31(28-26-24-22-20-18-16-14-12-10-8-6-4-2)37(43)45-30-33-34(40)35(41)36(42)38(44)46-33/h31-36,38-42,44H,3-30H2,1-2H3/t31-,32-,33-,34-,35+,36-,38+/m1/s1
InChIKeyAQVWXIRCPXPVPT-DGHSZEKHSA-N
XLogP7.88
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.00
LogP ≤ 57.88
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate (CID 172639001) is [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate is CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate?
The InChIKey is AQVWXIRCPXPVPT-DGHSZEKHSA-N. The full InChI is InChI=1S/C38H74O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(39)31(28-26-24-22-20-18-16-14-12-10-8-6-4-2)37(43)45-30-33-34(40)35(41)36(42)38(44)46-33/h31-36,38-42,44H,3-30H2,1-2H3/t31-,32-,33-,34-,35+,36-,38+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate?
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate has a molecular weight of 659.00 g/mol, XLogP of 7.88, 31 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate is sourced from PubChem (CID 172639001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).