(2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid

C20H30O20 — CID 162900451

IUPAC(2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](O[C@@H]2C[C@@](O)(C(=O)O)O[C@H]([C@H](CO)O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H30O20/c21-2-4(37-18-11(28)7(24)9(26)14(39-18)16(31)32)12-5(22)3(1-20(35,40-12)19(33)34)36-17-10(27)6(23)8(25)13(38-17)15(29)30/h3-14,17-18,21-28,35H,1-2H2,(H,29,30)(H,31,32)(H,33,34)/t3-,4+,5-,6+,7+,8-,9-,10-,11-,12-,13+,14+,17+,18+,20+/m1/s1
InChIKeyBWYSMVCAOJRVCX-SPKWONJASA-N
MW590.44 g/mol
LogP-7.54
Rot. Bonds9

About (2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid

(2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 162900451) has the molecular formula C20H30O20 and a molecular weight of 590.44 g/mol. Its IUPAC name is (2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid
PubChem CID162900451
Molecular FormulaC20H30O20
Molecular Weight590.44 g/mol
Exact Mass590.13
IUPAC Name(2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](O[C@@H]2C[C@@](O)(C(=O)O)O[C@H]([C@H](CO)O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H30O20/c21-2-4(37-18-11(28)7(24)9(26)14(39-18)16(31)32)12-5(22)3(1-20(35,40-12)19(33)34)36-17-10(27)6(23)8(25)13(38-17)15(29)30/h3-14,17-18,21-28,35H,1-2H2,(H,29,30)(H,31,32)(H,33,34)/t3-,4+,5-,6+,7+,8-,9-,10-,11-,12-,13+,14+,17+,18+,20+/m1/s1
InChIKeyBWYSMVCAOJRVCX-SPKWONJASA-N
XLogP-7.54
TPSA340.12 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.44
LogP ≤ 5-7.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Analyze (2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-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,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid (CID 162900451) is (2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@H](O[C@@H]2C[C@@](O)(C(=O)O)O[C@H]([C@H](CO)O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is BWYSMVCAOJRVCX-SPKWONJASA-N. The full InChI is InChI=1S/C20H30O20/c21-2-4(37-18-11(28)7(24)9(26)14(39-18)16(31)32)12-5(22)3(1-20(35,40-12)19(33)34)36-17-10(27)6(23)8(25)13(38-17)15(29)30/h3-14,17-18,21-28,35H,1-2H2,(H,29,30)(H,31,32)(H,33,34)/t3-,4+,5-,6+,7+,8-,9-,10-,11-,12-,13+,14+,17+,18+,20+/m1/s1.
What are the key properties of (2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid?
(2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 590.44 g/mol, XLogP of -7.54, 9 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,6S)-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162900451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).