(2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid

C17H32O7S — CID 139441892

IUPAC(2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid
SMILESCSCOC(C)(C)[C@@H]1O[C@H](C(=O)O)[C@@H](OC(C)(C)C(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H32O7S/c1-9(2)16(3,4)24-12-10(18)11(19)14(23-13(12)15(20)21)17(5,6)22-8-25-7/h9-14,18-19H,8H2,1-7H3,(H,20,21)/t10-,11+,12+,13+,14-/m1/s1
InChIKeySTRCXNKGYDJDDP-IKOXMDCHSA-N
MW380.50 g/mol
LogP1.50
Rot. Bonds8

About (2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid

(2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid (PubChem CID 139441892) has the molecular formula C17H32O7S and a molecular weight of 380.50 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid
PubChem CID139441892
Molecular FormulaC17H32O7S
Molecular Weight380.50 g/mol
Exact Mass380.19
IUPAC Name(2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid
SMILESCSCOC(C)(C)[C@@H]1O[C@H](C(=O)O)[C@@H](OC(C)(C)C(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H32O7S/c1-9(2)16(3,4)24-12-10(18)11(19)14(23-13(12)15(20)21)17(5,6)22-8-25-7/h9-14,18-19H,8H2,1-7H3,(H,20,21)/t10-,11+,12+,13+,14-/m1/s1
InChIKeySTRCXNKGYDJDDP-IKOXMDCHSA-N
XLogP1.50
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid (CID 139441892) is (2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid is CSCOC(C)(C)[C@@H]1O[C@H](C(=O)O)[C@@H](OC(C)(C)C(C)C)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid?
The InChIKey is STRCXNKGYDJDDP-IKOXMDCHSA-N. The full InChI is InChI=1S/C17H32O7S/c1-9(2)16(3,4)24-12-10(18)11(19)14(23-13(12)15(20)21)17(5,6)22-8-25-7/h9-14,18-19H,8H2,1-7H3,(H,20,21)/t10-,11+,12+,13+,14-/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid?
(2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid has a molecular weight of 380.50 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 139441892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).