(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

C15H26O13 — CID 158209662

IUPAC(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
SMILESCO[C@@H]1OC(C(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](OC)[C@H](O)C2O)[C@H](O)C1C.O
InChIInChI=1S/C15H24O12.H2O/c1-4-5(16)9(11(13(21)22)26-14(4)24-3)25-15-7(18)6(17)8(23-2)10(27-15)12(19)20;/h4-11,14-18H,1-3H3,(H,19,20)(H,21,22);1H2/t4?,5-,6-,7?,8+,9+,10?,11?,14-,15-;/m1./s1
InChIKeyAZDFZCHHQVBRSM-VFQQDTICSA-N
MW414.36 g/mol
LogP-3.45
Rot. Bonds6

About (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

(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 (PubChem CID 158209662) has the molecular formula C15H26O13 and a molecular weight of 414.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158209662
Molecular FormulaC15H26O13
Molecular Weight414.36 g/mol
Exact Mass414.14
IUPAC Name(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
SMILESCO[C@@H]1OC(C(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](OC)[C@H](O)C2O)[C@H](O)C1C.O
InChIInChI=1S/C15H24O12.H2O/c1-4-5(16)9(11(13(21)22)26-14(4)24-3)25-15-7(18)6(17)8(23-2)10(27-15)12(19)20;/h4-11,14-18H,1-3H3,(H,19,20)(H,21,22);1H2/t4?,5-,6-,7?,8+,9+,10?,11?,14-,15-;/m1./s1
InChIKeyAZDFZCHHQVBRSM-VFQQDTICSA-N
XLogP-3.45
TPSA212.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 5-3.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 123286048
(4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 130196287
methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 59546641
(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
(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,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,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
(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
(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
CID 131878561
CID 131878561

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1OC(C(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](OC)[C@H](O)C2O)[C@H](O)C1C.O.
What is the InChIKey of (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?
The InChIKey is AZDFZCHHQVBRSM-VFQQDTICSA-N. The full InChI is InChI=1S/C15H24O12.H2O/c1-4-5(16)9(11(13(21)22)26-14(4)24-3)25-15-7(18)6(17)8(23-2)10(27-15)12(19)20;/h4-11,14-18H,1-3H3,(H,19,20)(H,21,22);1H2/t4?,5-,6-,7?,8+,9+,10?,11?,14-,15-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 414.36 g/mol, XLogP of -3.45, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158209662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).