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

C24H44O12 — CID 122706367

IUPAC[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1CO
InChIInChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)34-21-16(13-26)33-23(20(31)19(21)30)36-24(14-27)22(32)18(29)15(12-25)35-24/h15-16,18-23,25-27,29-32H,2-14H2,1H3/t15-,16-,18-,19-,20-,21-,22+,23-,24+/m1/s1
InChIKeyYFTHUKVJRMGIEW-LFXIRSKSSA-N
MW524.60 g/mol
LogP-0.92
Rot. Bonds16

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

[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate (PubChem CID 122706367) has the molecular formula C24H44O12 and a molecular weight of 524.60 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate
PubChem CID122706367
Molecular FormulaC24H44O12
Molecular Weight524.60 g/mol
Exact Mass524.28
IUPAC Name[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1CO
InChIInChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)34-21-16(13-26)33-23(20(31)19(21)30)36-24(14-27)22(32)18(29)15(12-25)35-24/h15-16,18-23,25-27,29-32H,2-14H2,1H3/t15-,16-,18-,19-,20-,21-,22+,23-,24+/m1/s1
InChIKeyYFTHUKVJRMGIEW-LFXIRSKSSA-N
XLogP-0.92
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 5-0.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate with MolForge

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Related Compounds

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Sorbitan trioctadecanoate
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beta-D-Fructofuranosyl alpha-D-glucopyranoside dihexadecanoate
CID 117574

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate (CID 122706367) is [(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate?
The InChIKey is YFTHUKVJRMGIEW-LFXIRSKSSA-N. The full InChI is InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)34-21-16(13-26)33-23(20(31)19(21)30)36-24(14-27)22(32)18(29)15(12-25)35-24/h15-16,18-23,25-27,29-32H,2-14H2,1H3/t15-,16-,18-,19-,20-,21-,22+,23-,24+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate?
[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate has a molecular weight of 524.60 g/mol, XLogP of -0.92, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate is sourced from PubChem (CID 122706367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).