[(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate

C24H40O12 — CID 90902514

IUPAC[(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
InChIInChI=1S/C24H40O12/c1-2-3-4-5-6-7-8-9-10-11-16(27)33-13-14(26)21-20(31)22(23(32)35-21)36-24-19(30)18(29)17(28)15(12-25)34-24/h14-15,17-19,21-22,24-26,28-30H,2-13H2,1H3/t14-,15+,17+,18-,19+,21+,22?,24+/m0/s1
InChIKeyRQFUETCILNBSJQ-VDQMUNNCSA-N
MW520.57 g/mol
LogP-0.51
Rot. Bonds16

About [(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate

[(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate (PubChem CID 90902514) has the molecular formula C24H40O12 and a molecular weight of 520.57 g/mol. Its IUPAC name is [(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate.

Molecular Properties

Compound Name[(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate
PubChem CID90902514
Molecular FormulaC24H40O12
Molecular Weight520.57 g/mol
Exact Mass520.25
IUPAC Name[(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
InChIInChI=1S/C24H40O12/c1-2-3-4-5-6-7-8-9-10-11-16(27)33-13-14(26)21-20(31)22(23(32)35-21)36-24-19(30)18(29)17(28)15(12-25)34-24/h14-15,17-19,21-22,24-26,28-30H,2-13H2,1H3/t14-,15+,17+,18-,19+,21+,22?,24+/m0/s1
InChIKeyRQFUETCILNBSJQ-VDQMUNNCSA-N
XLogP-0.51
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 66895039
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Sucrose, trilaurate
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Sucrose Tristearate
CID 46218595
Sucrose Myristate
CID 67196125
1-(Carboxymethyl)octyl 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)decanoate
CID 162246
Acetylated sucrose distearate
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octanoyl-beta-D-glucuronide
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Sucrose dicaprylate
CID 93925
1-O-Palmitylglucuronic acid
CID 161223
6-o-Capryloylsucrose
CID 447970

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate?
The IUPAC name of [(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate (CID 90902514) is [(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate.
What is the SMILES notation for [(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate?
The canonical SMILES for [(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O.
What is the InChIKey of [(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate?
The InChIKey is RQFUETCILNBSJQ-VDQMUNNCSA-N. The full InChI is InChI=1S/C24H40O12/c1-2-3-4-5-6-7-8-9-10-11-16(27)33-13-14(26)21-20(31)22(23(32)35-21)36-24-19(30)18(29)17(28)15(12-25)34-24/h14-15,17-19,21-22,24-26,28-30H,2-13H2,1H3/t14-,15+,17+,18-,19+,21+,22?,24+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate?
[(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate has a molecular weight of 520.57 g/mol, XLogP of -0.51, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate is sourced from PubChem (CID 90902514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).