[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C30H28O12 — CID 162811417

IUPAC[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)O[C@H]1CO
InChIInChI=1S/C30H28O12/c31-14-24-29(42-25(36)10-3-15-1-6-17(32)7-2-15)27(37)28(38)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-12,22,24,27-34,37-38H,13-14H2/t22-,24-,27-,28+,29+,30-/m0/s1
InChIKeyFEIOEYFVURTWGV-NTUQRXMFSA-N
MW580.54 g/mol
LogP1.95
Rot. Bonds7

About [(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162811417) has the molecular formula C30H28O12 and a molecular weight of 580.54 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID162811417
Molecular FormulaC30H28O12
Molecular Weight580.54 g/mol
Exact Mass580.16
IUPAC Name[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)O[C@H]1CO
InChIInChI=1S/C30H28O12/c31-14-24-29(42-25(36)10-3-15-1-6-17(32)7-2-15)27(37)28(38)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-12,22,24,27-34,37-38H,13-14H2/t22-,24-,27-,28+,29+,30-/m0/s1
InChIKeyFEIOEYFVURTWGV-NTUQRXMFSA-N
XLogP1.95
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 51.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 129449603
[3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 71694421
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6451088
[(2S,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162887181
5-hydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 91538397
2-(4-hydroxyphenyl)-5,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one
CID 42607912
(2S)-7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 129010093
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 138106989
7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 140886577
[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate
CID 163025424
[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 46184560
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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162811417) is [(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)O[C@H]1CO.
What is the InChIKey of [(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is FEIOEYFVURTWGV-NTUQRXMFSA-N. The full InChI is InChI=1S/C30H28O12/c31-14-24-29(42-25(36)10-3-15-1-6-17(32)7-2-15)27(37)28(38)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-12,22,24,27-34,37-38H,13-14H2/t22-,24-,27-,28+,29+,30-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 580.54 g/mol, XLogP of 1.95, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162811417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).