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

C18H34O6S — CID 54489044

IUPAC12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCC[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H34O6S/c19-12-14-17(23)18(24)16(22)13(25-14)10-8-6-4-2-1-3-5-7-9-11-15(20)21/h13-14,16-19,22-24H,1-12H2,(H,20,21)/t13-,14+,16-,17+,18+/m0/s1
InChIKeyXUKZFBJTMWPPLG-KVDVXYDOSA-N
MW378.53 g/mol
LogP1.92
Rot. Bonds13

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

12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid (PubChem CID 54489044) has the molecular formula C18H34O6S and a molecular weight of 378.53 g/mol. Its IUPAC name is 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid.

Molecular Properties

Compound Name12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid
PubChem CID54489044
Molecular FormulaC18H34O6S
Molecular Weight378.53 g/mol
Exact Mass378.21
IUPAC Name12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCC[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H34O6S/c19-12-14-17(23)18(24)16(22)13(25-14)10-8-6-4-2-1-3-5-7-9-11-15(20)21/h13-14,16-19,22-24H,1-12H2,(H,20,21)/t13-,14+,16-,17+,18+/m0/s1
InChIKeyXUKZFBJTMWPPLG-KVDVXYDOSA-N
XLogP1.92
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid
CID 56985329
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanoic acid
CID 67575682
tridecanedioic acid;undecanedioic acid
CID 158333715
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
heptanedioic acid;2-hydroxyacetic acid
CID 162181382

Frequently Asked Questions

What is the IUPAC name of 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid?
The IUPAC name of 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid (CID 54489044) is 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid.
What is the SMILES notation for 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid?
The canonical SMILES for 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid is O=C(O)CCCCCCCCCCC[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid?
The InChIKey is XUKZFBJTMWPPLG-KVDVXYDOSA-N. The full InChI is InChI=1S/C18H34O6S/c19-12-14-17(23)18(24)16(22)13(25-14)10-8-6-4-2-1-3-5-7-9-11-15(20)21/h13-14,16-19,22-24H,1-12H2,(H,20,21)/t13-,14+,16-,17+,18+/m0/s1.
What are the key properties of 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid?
12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid has a molecular weight of 378.53 g/mol, XLogP of 1.92, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid is sourced from PubChem (CID 54489044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).