7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one

C27H36O18 — CID 102469704

IUPAC7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H36O18/c1-38-12-4-9-2-3-16(30)41-11(9)5-13(12)42-27-22(36)20(34)18(32)15(44-27)8-40-26-23(37)24(19(33)14(6-28)43-26)45-25-21(35)17(31)10(29)7-39-25/h2-5,10,14-15,17-29,31-37H,6-8H2,1H3/t10-,14+,15+,17-,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+/m0/s1
InChIKeyIPGHEYVWUBNXLA-ORBKHJEGSA-N
MW648.57 g/mol
LogP-4.73
Rot. Bonds9

About 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one

7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one (PubChem CID 102469704) has the molecular formula C27H36O18 and a molecular weight of 648.57 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one.

Molecular Properties

Compound Name7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one
PubChem CID102469704
Molecular FormulaC27H36O18
Molecular Weight648.57 g/mol
Exact Mass648.19
IUPAC Name7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H36O18/c1-38-12-4-9-2-3-16(30)41-11(9)5-13(12)42-27-22(36)20(34)18(32)15(44-27)8-40-26-23(37)24(19(33)14(6-28)43-26)45-25-21(35)17(31)10(29)7-39-25/h2-5,10,14-15,17-29,31-37H,6-8H2,1H3/t10-,14+,15+,17-,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+/m0/s1
InChIKeyIPGHEYVWUBNXLA-ORBKHJEGSA-N
XLogP-4.73
TPSA276.89 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.57
LogP ≤ 5-4.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one with MolForge

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Related Compounds

7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
6-methoxy-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 163030987
6-methoxy-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 163030985
7-hydroxy-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7064536
1-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4-methoxyphenyl]ethanone
CID 85098069
(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 171933346
[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 73307032
bis(7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one);trihydrate
CID 131675424
7-hydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;hydrate
CID 24747692
6-[6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-8-methoxybenzo[g]chromen-2-one
CID 167995160
6-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxychromen-2-one
CID 124924117
[6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 162989692

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one?
The IUPAC name of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one (CID 102469704) is 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one.
What is the SMILES notation for 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one?
The canonical SMILES for 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one is COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one?
The InChIKey is IPGHEYVWUBNXLA-ORBKHJEGSA-N. The full InChI is InChI=1S/C27H36O18/c1-38-12-4-9-2-3-16(30)41-11(9)5-13(12)42-27-22(36)20(34)18(32)15(44-27)8-40-26-23(37)24(19(33)14(6-28)43-26)45-25-21(35)17(31)10(29)7-39-25/h2-5,10,14-15,17-29,31-37H,6-8H2,1H3/t10-,14+,15+,17-,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+/m0/s1.
What are the key properties of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one?
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one has a molecular weight of 648.57 g/mol, XLogP of -4.73, 9 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one is sourced from PubChem (CID 102469704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).