6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C39H72O11 — CID 138158431

IUPAC6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C39H72O11/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(40)47-29-31(30-48-39-36(44)34(42)35(43)37(50-39)38(45)46)49-33(41)28-26-24-22-19-14-12-10-8-6-4-2/h31,34-37,39,42-44H,3-30H2,1-2H3,(H,45,46)
InChIKeyGCEFZNXPNWXKLZ-UHFFFAOYSA-N
MW716.99 g/mol
LogP7.53
Rot. Bonds33

About 6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138158431) has the molecular formula C39H72O11 and a molecular weight of 716.99 g/mol. Its IUPAC name is 6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID138158431
Molecular FormulaC39H72O11
Molecular Weight716.99 g/mol
Exact Mass716.51
IUPAC Name6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C39H72O11/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(40)47-29-31(30-48-39-36(44)34(42)35(43)37(50-39)38(45)46)49-33(41)28-26-24-22-19-14-12-10-8-6-4-2/h31,34-37,39,42-44H,3-30H2,1-2H3,(H,45,46)
InChIKeyGCEFZNXPNWXKLZ-UHFFFAOYSA-N
XLogP7.53
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.99
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid
CID 138211085
3,4,5-trihydroxy-6-(3-pentadecanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid
CID 138296077
(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102195778
6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138177368
6-(3-docosanoyloxy-2-pentadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138254434
6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138236033
6-[2,3-di(tridecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138277660
6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138189992
6-[2,3-di(docosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138231387
6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138121673
(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71464683
6-(2-dodecanoyloxy-3-heptadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138226359

Frequently Asked Questions

What is the IUPAC name of 6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138158431) is 6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of 6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GCEFZNXPNWXKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72O11/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(40)47-29-31(30-48-39-36(44)34(42)35(43)37(50-39)38(45)46)49-33(41)28-26-24-22-19-14-12-10-8-6-4-2/h31,34-37,39,42-44H,3-30H2,1-2H3,(H,45,46).
What are the key properties of 6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 716.99 g/mol, XLogP of 7.53, 33 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138158431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).