[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate

C36H66O13 — CID 78392981

IUPAC[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(O)C(O)C(CO)OC1(OC(=O)CCCCCCCCCCC)C1(CO)OC(CO)C(O)C1O
InChIInChI=1S/C36H66O13/c1-3-5-7-9-11-13-15-17-19-21-28(40)46-34-32(44)30(42)26(23-37)48-36(34,35(25-39)33(45)31(43)27(24-38)47-35)49-29(41)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39,42-45H,3-25H2,1-2H3
InChIKeyBMHNFXNMWLKAIM-UHFFFAOYSA-N
MW706.91 g/mol
LogP2.94
Rot. Bonds26

About [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate

[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate (PubChem CID 78392981) has the molecular formula C36H66O13 and a molecular weight of 706.91 g/mol. Its IUPAC name is [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate.

Molecular Properties

Compound Name[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate
PubChem CID78392981
Molecular FormulaC36H66O13
Molecular Weight706.91 g/mol
Exact Mass706.45
IUPAC Name[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(O)C(O)C(CO)OC1(OC(=O)CCCCCCCCCCC)C1(CO)OC(CO)C(O)C1O
InChIInChI=1S/C36H66O13/c1-3-5-7-9-11-13-15-17-19-21-28(40)46-34-32(44)30(42)26(23-37)48-36(34,35(25-39)33(45)31(43)27(24-38)47-35)49-29(41)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39,42-45H,3-25H2,1-2H3
InChIKeyBMHNFXNMWLKAIM-UHFFFAOYSA-N
XLogP2.94
TPSA212.67 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.91
LogP ≤ 52.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate
CID 102600776
[(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate
CID 18391535
[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] decanoate
CID 66838115
[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate
CID 140975930
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate
CID 99651746
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid
CID 174704327
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate
CID 140568587
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] tridecanoate
CID 66639739
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] tetradecanoate
CID 15019954
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate
CID 91884747
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate
CID 175188531

Frequently Asked Questions

What is the IUPAC name of [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate?
The IUPAC name of [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate (CID 78392981) is [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate.
What is the SMILES notation for [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate?
The canonical SMILES for [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1C(O)C(O)C(CO)OC1(OC(=O)CCCCCCCCCCC)C1(CO)OC(CO)C(O)C1O.
What is the InChIKey of [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate?
The InChIKey is BMHNFXNMWLKAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O13/c1-3-5-7-9-11-13-15-17-19-21-28(40)46-34-32(44)30(42)26(23-37)48-36(34,35(25-39)33(45)31(43)27(24-38)47-35)49-29(41)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39,42-45H,3-25H2,1-2H3.
What are the key properties of [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate?
[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate has a molecular weight of 706.91 g/mol, XLogP of 2.94, 26 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate is sourced from PubChem (CID 78392981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).