[(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

C30H34O17 — CID 163103862

IUPAC[(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESCOc1c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@@H]3O)c(=O)c2c1O
InChIInChI=1S/C30H34O17/c1-9-18(34)21(37)23(39)29(42-9)46-16-8-15-17(19(35)27(16)41-4)20(36)28(26(45-15)12-5-6-13(32)14(33)7-12)47-30-24(40)22(38)25(10(2)43-30)44-11(3)31/h5-10,18,21-25,29-30,32-35,37-40H,1-4H3/t9-,10+,18+,21+,22+,23-,24+,25+,29+,30+/m1/s1
InChIKeyDMFHHIKBBFOXCL-RKJNABHJSA-N
MW666.58 g/mol
LogP-0.43
Rot. Bonds7

About [(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

[(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 163103862) has the molecular formula C30H34O17 and a molecular weight of 666.58 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID163103862
Molecular FormulaC30H34O17
Molecular Weight666.58 g/mol
Exact Mass666.18
IUPAC Name[(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESCOc1c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@@H]3O)c(=O)c2c1O
InChIInChI=1S/C30H34O17/c1-9-18(34)21(37)23(39)29(42-9)46-16-8-15-17(19(35)27(16)41-4)20(36)28(26(45-15)12-5-6-13(32)14(33)7-12)47-30-24(40)22(38)25(10(2)43-30)44-11(3)31/h5-10,18,21-25,29-30,32-35,37-40H,1-4H3/t9-,10+,18+,21+,22+,23-,24+,25+,29+,30+/m1/s1
InChIKeyDMFHHIKBBFOXCL-RKJNABHJSA-N
XLogP-0.43
TPSA264.50 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.58
LogP ≤ 5-0.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5321320
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 71663775
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 23304594
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 15939939
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5320477
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 54174440
[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 162967860
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162915074
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162954937
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
CID 90000166
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;dihydrate
CID 24720981
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 139031037

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (CID 163103862) is [(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is COc1c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@@H]3O)c(=O)c2c1O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is DMFHHIKBBFOXCL-RKJNABHJSA-N. The full InChI is InChI=1S/C30H34O17/c1-9-18(34)21(37)23(39)29(42-9)46-16-8-15-17(19(35)27(16)41-4)20(36)28(26(45-15)12-5-6-13(32)14(33)7-12)47-30-24(40)22(38)25(10(2)43-30)44-11(3)31/h5-10,18,21-25,29-30,32-35,37-40H,1-4H3/t9-,10+,18+,21+,22+,23-,24+,25+,29+,30+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
[(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 666.58 g/mol, XLogP of -0.43, 7 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 163103862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).