[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate

C18H34O7 — CID 140975930

IUPAC[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-15(21)25-18(13-20)17(23)16(22)14(12-19)24-18/h14,16-17,19-20,22-23H,2-13H2,1H3/t14-,16-,17+,18?/m1/s1
InChIKeySCWBLRLVESDBKL-NAZJXLNTSA-N
MW362.46 g/mol
LogP1.25
Rot. Bonds13

About [(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate

[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate (PubChem CID 140975930) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is [(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate.

Molecular Properties

Compound Name[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate
PubChem CID140975930
Molecular FormulaC18H34O7
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-15(21)25-18(13-20)17(23)16(22)14(12-19)24-18/h14,16-17,19-20,22-23H,2-13H2,1H3/t14-,16-,17+,18?/m1/s1
InChIKeySCWBLRLVESDBKL-NAZJXLNTSA-N
XLogP1.25
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] decanoate
CID 66838115
[(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
[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5,6-tri(dodecanoyloxy)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate
CID 140542140
[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5,6-tri(hexadecanoyloxy)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hexadecanoate
CID 140542141
[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate
CID 140579327
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
[(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
[(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate
CID 71751287
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(hexadecanoic acid);octadecanoic acid
CID 170841298
[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate
CID 78392981
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl hexadecanoate
CID 125029371

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate?
The IUPAC name of [(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate (CID 140975930) is [(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate.
What is the SMILES notation for [(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate?
The canonical SMILES for [(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate?
The InChIKey is SCWBLRLVESDBKL-NAZJXLNTSA-N. The full InChI is InChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-15(21)25-18(13-20)17(23)16(22)14(12-19)24-18/h14,16-17,19-20,22-23H,2-13H2,1H3/t14-,16-,17+,18?/m1/s1.
What are the key properties of [(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate?
[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate has a molecular weight of 362.46 g/mol, XLogP of 1.25, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate is sourced from PubChem (CID 140975930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).