[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C18H18O12 — CID 132937861

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](Oc2ccc(=O)oc2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H18O12/c19-9-3-7(4-10(20)13(9)22)17(26)28-6-11-14(23)15(24)16(25)18(30-11)29-8-1-2-12(21)27-5-8/h1-5,11,14-16,18-20,22-25H,6H2/t11-,14-,15+,16-,18-/m1/s1
InChIKeyKYBBDOUWXTVSRJ-AJZPPWIDSA-N
MW426.33 g/mol
LogP-1.20
Rot. Bonds5

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 132937861) has the molecular formula C18H18O12 and a molecular weight of 426.33 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID132937861
Molecular FormulaC18H18O12
Molecular Weight426.33 g/mol
Exact Mass426.08
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](Oc2ccc(=O)oc2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H18O12/c19-9-3-7(4-10(20)13(9)22)17(26)28-6-11-14(23)15(24)16(25)18(30-11)29-8-1-2-12(21)27-5-8/h1-5,11,14-16,18-20,22-25H,6H2/t11-,14-,15+,16-,18-/m1/s1
InChIKeyKYBBDOUWXTVSRJ-AJZPPWIDSA-N
XLogP-1.20
TPSA196.35 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500426.33
LogP ≤ 5-1.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 131700897
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 11968477
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 10741653
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 102023507
[6-(4-benzoyl-3,5-dihydroxy-2,6-dimethylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 85332839
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163020605
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 71728355
5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid
CID 46210881
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 132937861) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is O=C(OC[C@H]1O[C@@H](Oc2ccc(=O)oc2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The InChIKey is KYBBDOUWXTVSRJ-AJZPPWIDSA-N. The full InChI is InChI=1S/C18H18O12/c19-9-3-7(4-10(20)13(9)22)17(26)28-6-11-14(23)15(24)16(25)18(30-11)29-8-1-2-12(21)27-5-8/h1-5,11,14-16,18-20,22-25H,6H2/t11-,14-,15+,16-,18-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 426.33 g/mol, XLogP of -1.20, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 132937861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).