3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one

C33H40O22 — CID 178063406

IUPAC3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one
SMILESO=C1C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)OOc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)30(50-15)11-4-10(49-32-27(47)24(44)20(40)16(7-35)51-32)5-14-18(11)22(42)31(29(55-54-14)9-1-2-12(37)13(38)3-9)53-33-28(48)25(45)21(41)17(8-36)52-33/h1-5,15-17,19-21,23-28,30,32-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23-,24+,25+,26-,27-,28-,30?,32?,33?/m1/s1
InChIKeyHISLJEMWPMCQNP-DLMAJJDVSA-N
MW788.66 g/mol
LogP-5.52
Rot. Bonds9

About 3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one

3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one (PubChem CID 178063406) has the molecular formula C33H40O22 and a molecular weight of 788.66 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one
PubChem CID178063406
Molecular FormulaC33H40O22
Molecular Weight788.66 g/mol
Exact Mass788.20
IUPAC Name3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one
SMILESO=C1C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)OOc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)30(50-15)11-4-10(49-32-27(47)24(44)20(40)16(7-35)51-32)5-14-18(11)22(42)31(29(55-54-14)9-1-2-12(37)13(38)3-9)53-33-28(48)25(45)21(41)17(8-36)52-33/h1-5,15-17,19-21,23-28,30,32-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23-,24+,25+,26-,27-,28-,30?,32?,33?/m1/s1
InChIKeyHISLJEMWPMCQNP-DLMAJJDVSA-N
XLogP-5.52
TPSA364.90 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.66
LogP ≤ 5-5.52
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13093776
3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one
CID 71027937
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one
CID 102148739
(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 102036601
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 134859403
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 10121947
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one
CID 22524213
2-(3,4-dihydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163035434
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
CID 163191224
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 5319853
(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 51521813

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one (CID 178063406) is 3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one is O=C1C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)OOc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c21.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one?
The InChIKey is HISLJEMWPMCQNP-DLMAJJDVSA-N. The full InChI is InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)30(50-15)11-4-10(49-32-27(47)24(44)20(40)16(7-35)51-32)5-14-18(11)22(42)31(29(55-54-14)9-1-2-12(37)13(38)3-9)53-33-28(48)25(45)21(41)17(8-36)52-33/h1-5,15-17,19-21,23-28,30,32-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23-,24+,25+,26-,27-,28-,30?,32?,33?/m1/s1.
What are the key properties of 3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one?
3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one has a molecular weight of 788.66 g/mol, XLogP of -5.52, 9 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,8-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2-benzodioxepin-5-one is sourced from PubChem (CID 178063406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).