[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C23H26O12 — CID 131700897

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESCC(=O)CCOc1ccc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H26O12/c1-11(24)6-7-32-13-2-4-14(5-3-13)34-23-21(30)20(29)19(28)17(35-23)10-33-22(31)12-8-15(25)18(27)16(26)9-12/h2-5,8-9,17,19-21,23,25-30H,6-7,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1
InChIKeyTWTREYLUQKYYMM-OXUVVOBNSA-N
MW494.45 g/mol
LogP0.20
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 131700897) has the molecular formula C23H26O12 and a molecular weight of 494.45 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID131700897
Molecular FormulaC23H26O12
Molecular Weight494.45 g/mol
Exact Mass494.14
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESCC(=O)CCOc1ccc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H26O12/c1-11(24)6-7-32-13-2-4-14(5-3-13)34-23-21(30)20(29)19(28)17(35-23)10-33-22(31)12-8-15(25)18(27)16(26)9-12/h2-5,8-9,17,19-21,23,25-30H,6-7,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1
InChIKeyTWTREYLUQKYYMM-OXUVVOBNSA-N
XLogP0.20
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.45
LogP ≤ 50.20
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-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 132937861
[(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-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 56642349
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 10741653
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293
[6-(4-benzoyl-3,5-dihydroxy-2,6-dimethylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 85332839
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162902113
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 102023507

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 131700897) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is CC(=O)CCOc1ccc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The InChIKey is TWTREYLUQKYYMM-OXUVVOBNSA-N. The full InChI is InChI=1S/C23H26O12/c1-11(24)6-7-32-13-2-4-14(5-3-13)34-23-21(30)20(29)19(28)17(35-23)10-33-22(31)12-8-15(25)18(27)16(26)9-12/h2-5,8-9,17,19-21,23,25-30H,6-7,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 494.45 g/mol, XLogP of 0.20, 9 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-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 131700897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).