methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate

C19H36O7S — CID 54406289

IUPACmethyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate
SMILESCOC(=O)CCCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H36O7S/c1-25-15(21)11-9-7-5-3-2-4-6-8-10-12-27-19-18(24)17(23)16(22)14(13-20)26-19/h14,16-20,22-24H,2-13H2,1H3/t14-,16-,17+,18-,19+/m1/s1
InChIKeyVQXNJTZPQMQMAO-FTWQHDNSSA-N
MW408.56 g/mol
LogP1.59
Rot. Bonds14

About methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate

methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate (PubChem CID 54406289) has the molecular formula C19H36O7S and a molecular weight of 408.56 g/mol. Its IUPAC name is methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate.

Molecular Properties

Compound Namemethyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate
PubChem CID54406289
Molecular FormulaC19H36O7S
Molecular Weight408.56 g/mol
Exact Mass408.22
IUPAC Namemethyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate
SMILESCOC(=O)CCCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H36O7S/c1-25-15(21)11-9-7-5-3-2-4-6-8-10-12-27-19-18(24)17(23)16(22)14(13-20)26-19/h14,16-20,22-24H,2-13H2,1H3/t14-,16-,17+,18-,19+/m1/s1
InChIKeyVQXNJTZPQMQMAO-FTWQHDNSSA-N
XLogP1.59
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate?
The IUPAC name of methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate (CID 54406289) is methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate.
What is the SMILES notation for methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate?
The canonical SMILES for methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate is COC(=O)CCCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate?
The InChIKey is VQXNJTZPQMQMAO-FTWQHDNSSA-N. The full InChI is InChI=1S/C19H36O7S/c1-25-15(21)11-9-7-5-3-2-4-6-8-10-12-27-19-18(24)17(23)16(22)14(13-20)26-19/h14,16-20,22-24H,2-13H2,1H3/t14-,16-,17+,18-,19+/m1/s1.
What are the key properties of methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate?
methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate has a molecular weight of 408.56 g/mol, XLogP of 1.59, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyldodecanoate is sourced from PubChem (CID 54406289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).