(3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one

C46H48O20 — CID 90662292

IUPAC(3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one
SMILESO=C1/C=C(/c2ccc(O)cc2)[C@@H](OC2OC(CO)C(O)C(O)C2O)Cc2ccc(O)cc2O1.O=C1/C=C(/c2ccc(O)cc2)[C@H](O)Cc2ccc(O[C@@H]3OC(CO)C(O)C(O)C3O)cc2O1
InChIInChI=1S/2C23H24O10/c24-10-18-20(28)21(29)22(30)23(33-18)32-17-7-12-3-6-14(26)8-16(12)31-19(27)9-15(17)11-1-4-13(25)5-2-11;24-10-18-20(28)21(29)22(30)23(33-18)31-14-6-3-12-7-16(26)15(9-19(27)32-17(12)8-14)11-1-4-13(25)5-2-11/h1-6,8-9,17-18,20-26,28-30H,7,10H2;1-6,8-9,16,18,20-26,28-30H,7,10H2/b2*15-9-/t17-,18?,20?,21?,22?,23?;16-,18?,20?,21?,22?,23-/m01/s1
InChIKeyAUXBIANTKGGJDG-ZYBSFHIHSA-N
MW920.87 g/mol
LogP-0.70
Rot. Bonds8

About (3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one

(3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one (PubChem CID 90662292) has the molecular formula C46H48O20 and a molecular weight of 920.87 g/mol. Its IUPAC name is (3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one.

Molecular Properties

Compound Name(3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one
PubChem CID90662292
Molecular FormulaC46H48O20
Molecular Weight920.87 g/mol
Exact Mass920.27
IUPAC Name(3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one
SMILESO=C1/C=C(/c2ccc(O)cc2)[C@@H](OC2OC(CO)C(O)C(O)C2O)Cc2ccc(O)cc2O1.O=C1/C=C(/c2ccc(O)cc2)[C@H](O)Cc2ccc(O[C@@H]3OC(CO)C(O)C(O)C3O)cc2O1
InChIInChI=1S/2C23H24O10/c24-10-18-20(28)21(29)22(30)23(33-18)32-17-7-12-3-6-14(26)8-16(12)31-19(27)9-15(17)11-1-4-13(25)5-2-11;24-10-18-20(28)21(29)22(30)23(33-18)31-14-6-3-12-7-16(26)15(9-19(27)32-17(12)8-14)11-1-4-13(25)5-2-11/h1-6,8-9,17-18,20-26,28-30H,7,10H2;1-6,8-9,16,18,20-26,28-30H,7,10H2/b2*15-9-/t17-,18?,20?,21?,22?,23?;16-,18?,20?,21?,22?,23-/m01/s1
InChIKeyAUXBIANTKGGJDG-ZYBSFHIHSA-N
XLogP-0.70
TPSA332.28 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.87
LogP ≤ 5-0.70
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one with MolForge

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Related Compounds

(3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one
CID 6442480
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 22524411
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one
CID 56681180
7-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 102478066
(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
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163149230
(2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70329445
3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 56846066
2-(4-hydroxyphenyl)-5,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one
CID 42607912

Frequently Asked Questions

What is the IUPAC name of (3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one?
The IUPAC name of (3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one (CID 90662292) is (3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one.
What is the SMILES notation for (3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one?
The canonical SMILES for (3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one is O=C1/C=C(/c2ccc(O)cc2)[C@@H](OC2OC(CO)C(O)C(O)C2O)Cc2ccc(O)cc2O1.O=C1/C=C(/c2ccc(O)cc2)[C@H](O)Cc2ccc(O[C@@H]3OC(CO)C(O)C(O)C3O)cc2O1.
What is the InChIKey of (3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one?
The InChIKey is AUXBIANTKGGJDG-ZYBSFHIHSA-N. The full InChI is InChI=1S/2C23H24O10/c24-10-18-20(28)21(29)22(30)23(33-18)32-17-7-12-3-6-14(26)8-16(12)31-19(27)9-15(17)11-1-4-13(25)5-2-11;24-10-18-20(28)21(29)22(30)23(33-18)31-14-6-3-12-7-16(26)15(9-19(27)32-17(12)8-14)11-1-4-13(25)5-2-11/h1-6,8-9,17-18,20-26,28-30H,7,10H2;1-6,8-9,16,18,20-26,28-30H,7,10H2/b2*15-9-/t17-,18?,20?,21?,22?,23?;16-,18?,20?,21?,22?,23-/m01/s1.
What are the key properties of (3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one?
(3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one has a molecular weight of 920.87 g/mol, XLogP of -0.70, 8 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one;(3Z,5S)-9-hydroxy-4-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one is sourced from PubChem (CID 90662292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).