[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate

C20H20O12 — CID 163060075

IUPAC[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
SMILESO=C(OC[C@@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1
InChIInChI=1S/C20H20O12/c21-10-3-1-8(5-12(10)23)18(28)30-7-14-15(25)16(26)17(27)20(31-14)32-19(29)9-2-4-11(22)13(24)6-9/h1-6,14-17,20-27H,7H2/t14-,15+,16-,17+,20-/m0/s1
InChIKeyVNQNUULCMPXFER-PHSQPZKOSA-N
MW452.37 g/mol
LogP-0.67
Rot. Bonds5

About [(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate

[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate (PubChem CID 163060075) has the molecular formula C20H20O12 and a molecular weight of 452.37 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
PubChem CID163060075
Molecular FormulaC20H20O12
Molecular Weight452.37 g/mol
Exact Mass452.10
IUPAC Name[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
SMILESO=C(OC[C@@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1
InChIInChI=1S/C20H20O12/c21-10-3-1-8(5-12(10)23)18(28)30-7-14-15(25)16(26)17(27)20(31-14)32-19(29)9-2-4-11(22)13(24)6-9/h1-6,14-17,20-27H,7H2/t14-,15+,16-,17+,20-/m0/s1
InChIKeyVNQNUULCMPXFER-PHSQPZKOSA-N
XLogP-0.67
TPSA203.44 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.37
LogP ≤ 5-0.67
H-Bond Donors ≤ 57
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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate
CID 74323795
[3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163071539
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
[(2S,3R,4S,5S,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 92967419
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293
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,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butyl-4-hydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 155563746
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 10426862
[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 51432962
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
CID 163184122
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 162977711

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate?
The IUPAC name of [(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate (CID 163060075) is [(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate is O=C(OC[C@@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1.
What is the InChIKey of [(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate?
The InChIKey is VNQNUULCMPXFER-PHSQPZKOSA-N. The full InChI is InChI=1S/C20H20O12/c21-10-3-1-8(5-12(10)23)18(28)30-7-14-15(25)16(26)17(27)20(31-14)32-19(29)9-2-4-11(22)13(24)6-9/h1-6,14-17,20-27H,7H2/t14-,15+,16-,17+,20-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate?
[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate has a molecular weight of 452.37 g/mol, XLogP of -0.67, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate is sourced from PubChem (CID 163060075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).