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

C25H48O6S — CID 67582539

IUPACmethyl 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OC)[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H48O6S/c1-3-4-5-12-15-19(25-24(30)23(29)22(28)20(18-26)32-25)16-13-10-8-6-7-9-11-14-17-21(27)31-2/h19-20,22-26,28-30H,3-18H2,1-2H3/t19?,20-,22-,23+,24-,25+/m1/s1
InChIKeyPOPQQLGINCRLLN-CVGKUIPMSA-N
MW476.72 g/mol
LogP4.21
Rot. Bonds18

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

methyl 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate (PubChem CID 67582539) has the molecular formula C25H48O6S and a molecular weight of 476.72 g/mol. Its IUPAC name is methyl 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate.

Molecular Properties

Compound Namemethyl 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate
PubChem CID67582539
Molecular FormulaC25H48O6S
Molecular Weight476.72 g/mol
Exact Mass476.32
IUPAC Namemethyl 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OC)[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H48O6S/c1-3-4-5-12-15-19(25-24(30)23(29)22(28)20(18-26)32-25)16-13-10-8-6-7-9-11-14-17-21(27)31-2/h19-20,22-26,28-30H,3-18H2,1-2H3/t19?,20-,22-,23+,24-,25+/m1/s1
InChIKeyPOPQQLGINCRLLN-CVGKUIPMSA-N
XLogP4.21
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.72
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate?
The IUPAC name of methyl 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate (CID 67582539) is methyl 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate.
What is the SMILES notation for methyl 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate?
The canonical SMILES for methyl 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate is CCCCCCC(CCCCCCCCCCC(=O)OC)[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate?
The InChIKey is POPQQLGINCRLLN-CVGKUIPMSA-N. The full InChI is InChI=1S/C25H48O6S/c1-3-4-5-12-15-19(25-24(30)23(29)22(28)20(18-26)32-25)16-13-10-8-6-7-9-11-14-17-21(27)31-2/h19-20,22-26,28-30H,3-18H2,1-2H3/t19?,20-,22-,23+,24-,25+/m1/s1.
What are the key properties of methyl 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate?
methyl 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate has a molecular weight of 476.72 g/mol, XLogP of 4.21, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]octadecanoate is sourced from PubChem (CID 67582539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).