[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate

C18H34O9S — CID 91168604

IUPAC[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C18H34O9S/c1-2-3-4-5-6-7-8-9-10-11-16(21)26-15(12-19)18-17(14(20)13-25-18)27-28(22,23)24/h14-15,17-20H,2-13H2,1H3,(H,22,23,24)/t14-,15+,17+,18+/m0/s1
InChIKeyXMTZEAJCRYDJQW-BURFUSLBSA-N
MW426.53 g/mol
LogP1.76
Rot. Bonds15

About [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate

[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate (PubChem CID 91168604) has the molecular formula C18H34O9S and a molecular weight of 426.53 g/mol. Its IUPAC name is [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate.

Molecular Properties

Compound Name[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate
PubChem CID91168604
Molecular FormulaC18H34O9S
Molecular Weight426.53 g/mol
Exact Mass426.19
IUPAC Name[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C18H34O9S/c1-2-3-4-5-6-7-8-9-10-11-16(21)26-15(12-19)18-17(14(20)13-25-18)27-28(22,23)24/h14-15,17-20H,2-13H2,1H3,(H,22,23,24)/t14-,15+,17+,18+/m0/s1
InChIKeyXMTZEAJCRYDJQW-BURFUSLBSA-N
XLogP1.76
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate?
The IUPAC name of [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate (CID 91168604) is [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate.
What is the SMILES notation for [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate?
The canonical SMILES for [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate?
The InChIKey is XMTZEAJCRYDJQW-BURFUSLBSA-N. The full InChI is InChI=1S/C18H34O9S/c1-2-3-4-5-6-7-8-9-10-11-16(21)26-15(12-19)18-17(14(20)13-25-18)27-28(22,23)24/h14-15,17-20H,2-13H2,1H3,(H,22,23,24)/t14-,15+,17+,18+/m0/s1.
What are the key properties of [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate?
[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate has a molecular weight of 426.53 g/mol, XLogP of 1.76, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate is sourced from PubChem (CID 91168604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).