1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one

C32H36O14 — CID 54769492

IUPAC1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c([C@@H]2c3c(O)cc(O)cc3O[C@@H](c3ccc(O)cc3)[C@H]2O)c1O
InChIInChI=1S/C32H36O14/c1-12(2)7-16(36)23-20(45-32-30(43)29(42)26(39)21(11-33)46-32)10-18(38)24(27(23)40)25-22-17(37)8-15(35)9-19(22)44-31(28(25)41)13-3-5-14(34)6-4-13/h3-6,8-10,12,21,25-26,28-35,37-43H,7,11H2,1-2H3/t21-,25+,26-,28+,29+,30-,31+,32-/m1/s1
InChIKeyCUJWFXHCPVQMHD-GFJLKBKBSA-N
MW644.63 g/mol
LogP1.25
Rot. Bonds8

About 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one

1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one (PubChem CID 54769492) has the molecular formula C32H36O14 and a molecular weight of 644.63 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one
PubChem CID54769492
Molecular FormulaC32H36O14
Molecular Weight644.63 g/mol
Exact Mass644.21
IUPAC Name1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c([C@@H]2c3c(O)cc(O)cc3O[C@@H](c3ccc(O)cc3)[C@H]2O)c1O
InChIInChI=1S/C32H36O14/c1-12(2)7-16(36)23-20(45-32-30(43)29(42)26(39)21(11-33)46-32)10-18(38)24(27(23)40)25-22-17(37)8-15(35)9-19(22)44-31(28(25)41)13-3-5-14(34)6-4-13/h3-6,8-10,12,21,25-26,28-35,37-43H,7,11H2,1-2H3/t21-,25+,26-,28+,29+,30-,31+,32-/m1/s1
InChIKeyCUJWFXHCPVQMHD-GFJLKBKBSA-N
XLogP1.25
TPSA247.06 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 51.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one with MolForge

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Related Compounds

1-[2,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one
CID 11417410
8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
CID 163005457
8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol
CID 75244345
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 71307293
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylbutan-1-one
CID 5323592
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 74315850
3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 24871199
1-[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 7059602
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 162908599
(2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 162908600
(2S,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 162908598

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one (CID 54769492) is 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one is CC(C)CC(=O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c([C@@H]2c3c(O)cc(O)cc3O[C@@H](c3ccc(O)cc3)[C@H]2O)c1O.
What is the InChIKey of 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one?
The InChIKey is CUJWFXHCPVQMHD-GFJLKBKBSA-N. The full InChI is InChI=1S/C32H36O14/c1-12(2)7-16(36)23-20(45-32-30(43)29(42)26(39)21(11-33)46-32)10-18(38)24(27(23)40)25-22-17(37)8-15(35)9-19(22)44-31(28(25)41)13-3-5-14(34)6-4-13/h3-6,8-10,12,21,25-26,28-35,37-43H,7,11H2,1-2H3/t21-,25+,26-,28+,29+,30-,31+,32-/m1/s1.
What are the key properties of 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one?
1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one has a molecular weight of 644.63 g/mol, XLogP of 1.25, 8 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 54769492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).