7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one

C30H40O19 — CID 11251068

IUPAC7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5OC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C30H40O19/c1-10-4-18(32)46-14-5-11(2-3-12(10)14)45-27-24(38)20(34)15(7-42-27)48-29-26(40)22(36)17(9-44-29)49-30-25(39)21(35)16(8-43-30)47-28-23(37)19(33)13(31)6-41-28/h2-5,13,15-17,19-31,33-40H,6-9H2,1H3/t13-,15-,16-,17-,19+,20+,21+,22+,23-,24-,25-,26-,27+,28+,29+,30+/m1/s1
InChIKeyYZTWAKQGDXFTOU-LORPWQMQSA-N
MW704.63 g/mol
LogP-4.69
Rot. Bonds8

About 7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one

7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one (PubChem CID 11251068) has the molecular formula C30H40O19 and a molecular weight of 704.63 g/mol. Its IUPAC name is 7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one
PubChem CID11251068
Molecular FormulaC30H40O19
Molecular Weight704.63 g/mol
Exact Mass704.22
IUPAC Name7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5OC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C30H40O19/c1-10-4-18(32)46-14-5-11(2-3-12(10)14)45-27-24(38)20(34)15(7-42-27)48-29-26(40)22(36)17(9-44-29)49-30-25(39)21(35)16(8-43-30)47-28-23(37)19(33)13(31)6-41-28/h2-5,13,15-17,19-31,33-40H,6-9H2,1H3/t13-,15-,16-,17-,19+,20+,21+,22+,23-,24-,25-,26-,27+,28+,29+,30+/m1/s1
InChIKeyYZTWAKQGDXFTOU-LORPWQMQSA-N
XLogP-4.69
TPSA286.12 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.63
LogP ≤ 5-4.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 102400955
7-[(2S,3S,4R,6S)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-methylchromen-2-one
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7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 7576928
7-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
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3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one
CID 11551913
7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 71307163
7-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 101245300

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one?
The IUPAC name of 7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one (CID 11251068) is 7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one.
What is the SMILES notation for 7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one?
The canonical SMILES for 7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one is Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5OC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc12.
What is the InChIKey of 7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one?
The InChIKey is YZTWAKQGDXFTOU-LORPWQMQSA-N. The full InChI is InChI=1S/C30H40O19/c1-10-4-18(32)46-14-5-11(2-3-12(10)14)45-27-24(38)20(34)15(7-42-27)48-29-26(40)22(36)17(9-44-29)49-30-25(39)21(35)16(8-43-30)47-28-23(37)19(33)13(31)6-41-28/h2-5,13,15-17,19-31,33-40H,6-9H2,1H3/t13-,15-,16-,17-,19+,20+,21+,22+,23-,24-,25-,26-,27+,28+,29+,30+/m1/s1.
What are the key properties of 7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one?
7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one has a molecular weight of 704.63 g/mol, XLogP of -4.69, 8 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one is sourced from PubChem (CID 11251068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).