[(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate

C31H58O8 — CID 18391535

IUPAC[(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1(C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H58O8/c1-4-6-8-10-12-14-16-18-20-22-26(33)37-30-29(36)28(35)25(24-32)38-31(30,3)39-27(34)23-21-19-17-15-13-11-9-7-5-2/h25,28-30,32,35-36H,4-24H2,1-3H3/t25-,28-,29+,30-,31?/m1/s1
InChIKeyFKFSXERLILLYPI-MVRMALISSA-N
MW558.80 g/mol
LogP6.11
Rot. Bonds23

About [(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate

[(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate (PubChem CID 18391535) has the molecular formula C31H58O8 and a molecular weight of 558.80 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate
PubChem CID18391535
Molecular FormulaC31H58O8
Molecular Weight558.80 g/mol
Exact Mass558.41
IUPAC Name[(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1(C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H58O8/c1-4-6-8-10-12-14-16-18-20-22-26(33)37-30-29(36)28(35)25(24-32)38-31(30,3)39-27(34)23-21-19-17-15-13-11-9-7-5-2/h25,28-30,32,35-36H,4-24H2,1-3H3/t25-,28-,29+,30-,31?/m1/s1
InChIKeyFKFSXERLILLYPI-MVRMALISSA-N
XLogP6.11
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate with MolForge

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Related Compounds

[(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
[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,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate
CID 140975930
[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] decanoate
CID 66838115
[(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
[(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
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid
CID 174704327
[(2S,3S,4R,5R)-3-docosanoyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl docosanoate
CID 123900356
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate?
The IUPAC name of [(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate (CID 18391535) is [(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate.
What is the SMILES notation for [(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate?
The canonical SMILES for [(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1(C)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate?
The InChIKey is FKFSXERLILLYPI-MVRMALISSA-N. The full InChI is InChI=1S/C31H58O8/c1-4-6-8-10-12-14-16-18-20-22-26(33)37-30-29(36)28(35)25(24-32)38-31(30,3)39-27(34)23-21-19-17-15-13-11-9-7-5-2/h25,28-30,32,35-36H,4-24H2,1-3H3/t25-,28-,29+,30-,31?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate?
[(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate has a molecular weight of 558.80 g/mol, XLogP of 6.11, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate is sourced from PubChem (CID 18391535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).