5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

C28H34O14 — CID 162944563

IUPAC5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESCC1OC(OCC2OC(Oc3cc(O)c4c(c3)OCC(Cc3ccc(O)cc3)C4=O)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C28H34O14/c1-11-20(31)23(34)25(36)27(40-11)39-10-18-22(33)24(35)26(37)28(42-18)41-15-7-16(30)19-17(8-15)38-9-13(21(19)32)6-12-2-4-14(29)5-3-12/h2-5,7-8,11,13,18,20,22-31,33-37H,6,9-10H2,1H3
InChIKeyUARWKNYMXIDMGF-UHFFFAOYSA-N
MW594.57 g/mol
LogP-1.44
Rot. Bonds7

About 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 162944563) has the molecular formula C28H34O14 and a molecular weight of 594.57 g/mol. Its IUPAC name is 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID162944563
Molecular FormulaC28H34O14
Molecular Weight594.57 g/mol
Exact Mass594.19
IUPAC Name5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESCC1OC(OCC2OC(Oc3cc(O)c4c(c3)OCC(Cc3ccc(O)cc3)C4=O)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C28H34O14/c1-11-20(31)23(34)25(36)27(40-11)39-10-18-22(33)24(35)26(37)28(42-18)41-15-7-16(30)19-17(8-15)38-9-13(21(19)32)6-12-2-4-14(29)5-3-12/h2-5,7-8,11,13,18,20,22-31,33-37H,6,9-10H2,1H3
InChIKeyUARWKNYMXIDMGF-UHFFFAOYSA-N
XLogP-1.44
TPSA225.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 5-1.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 98072755
(2R)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887350
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162930745
1-[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 162861395
(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 124809443
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one;(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 159065625
(2S)-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 162996627
(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 124905303
(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 97046475
(2R)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162875758
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 58599561
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162875755

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The IUPAC name of 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 162944563) is 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one is CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OCC(Cc3ccc(O)cc3)C4=O)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The InChIKey is UARWKNYMXIDMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O14/c1-11-20(31)23(34)25(36)27(40-11)39-10-18-22(33)24(35)26(37)28(42-18)41-15-7-16(30)19-17(8-15)38-9-13(21(19)32)6-12-2-4-14(29)5-3-12/h2-5,7-8,11,13,18,20,22-31,33-37H,6,9-10H2,1H3.
What are the key properties of 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 594.57 g/mol, XLogP of -1.44, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162944563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).