(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

C15H26O11 — CID 91854426

IUPAC(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCO[C@H]1[C@H](OC)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C(=O)O)O[C@@H](C)[C@H]1OC
InChIInChI=1S/C15H26O11/c1-5-8(21-2)10(22-3)12(23-4)15(24-5)26-9-6(16)7(17)14(20)25-11(9)13(18)19/h5-12,14-17,20H,1-4H3,(H,18,19)/t5-,6+,7+,8+,9-,10+,11-,12-,14-,15-/m0/s1
InChIKeyZTLQCKHGHFRXLH-CSWFFZMSSA-N
MW382.36 g/mol
LogP-2.32
Rot. Bonds6

About (2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 91854426) has the molecular formula C15H26O11 and a molecular weight of 382.36 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID91854426
Molecular FormulaC15H26O11
Molecular Weight382.36 g/mol
Exact Mass382.15
IUPAC Name(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCO[C@H]1[C@H](OC)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C(=O)O)O[C@@H](C)[C@H]1OC
InChIInChI=1S/C15H26O11/c1-5-8(21-2)10(22-3)12(23-4)15(24-5)26-9-6(16)7(17)14(20)25-11(9)13(18)19/h5-12,14-17,20H,1-4H3,(H,18,19)/t5-,6+,7+,8+,9-,10+,11-,12-,14-,15-/m0/s1
InChIKeyZTLQCKHGHFRXLH-CSWFFZMSSA-N
XLogP-2.32
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 5-2.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R,4R,5R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91855945
(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91848027
(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91848142
(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
(2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol
CID 162842808
(2S,4S,5R,6S)-6-[(2S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58895644
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162642258
(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91851238
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5459352
(2R,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91852879
(3S,4R,6R)-3-[(2R,4R,5S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-5-methyloxane-2-carboxylic acid;hydrate
CID 158209662
(2S,3R,4R,5R)-3-[(2S,3R,4R,5R,6S)-6-carboxy-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 101101355

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid (CID 91854426) is (2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid is CO[C@H]1[C@H](OC)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C(=O)O)O[C@@H](C)[C@H]1OC.
What is the InChIKey of (2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is ZTLQCKHGHFRXLH-CSWFFZMSSA-N. The full InChI is InChI=1S/C15H26O11/c1-5-8(21-2)10(22-3)12(23-4)15(24-5)26-9-6(16)7(17)14(20)25-11(9)13(18)19/h5-12,14-17,20H,1-4H3,(H,18,19)/t5-,6+,7+,8+,9-,10+,11-,12-,14-,15-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 382.36 g/mol, XLogP of -2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 91854426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).