[3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate

C17H18O10 — CID 163015389

IUPAC[3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc3ccc(=O)oc3c2O)C(O)C(O)C1O
InChIInChI=1S/C17H18O10/c1-7(18)24-6-10-12(20)14(22)15(23)17(26-10)25-9-4-2-8-3-5-11(19)27-16(8)13(9)21/h2-5,10,12,14-15,17,20-23H,6H2,1H3
InChIKeyWIRNBNRLSVWXQO-UHFFFAOYSA-N
MW382.32 g/mol
LogP-0.75
Rot. Bonds4

About [3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate

[3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 163015389) has the molecular formula C17H18O10 and a molecular weight of 382.32 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
PubChem CID163015389
Molecular FormulaC17H18O10
Molecular Weight382.32 g/mol
Exact Mass382.09
IUPAC Name[3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc3ccc(=O)oc3c2O)C(O)C(O)C1O
InChIInChI=1S/C17H18O10/c1-7(18)24-6-10-12(20)14(22)15(23)17(26-10)25-9-4-2-8-3-5-11(19)27-16(8)13(9)21/h2-5,10,12,14-15,17,20-23H,6H2,1H3
InChIKeyWIRNBNRLSVWXQO-UHFFFAOYSA-N
XLogP-0.75
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162900632
8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 46173917
7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-one
CID 15101829
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 11209634
[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
[(2R,3R,4R,5R,6R)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163088475
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-(7-hydroxy-2-oxochromen-8-yl)-2-oxochromen-7-yl]oxyoxan-3-yl] acetate
CID 102036276
[(2S,3R,4R,5S)-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 6478426
[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate
CID 78143873
7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;prop-1-en-2-olate
CID 86737088
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
CID 102497697

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate (CID 163015389) is [3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc3ccc(=O)oc3c2O)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is WIRNBNRLSVWXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O10/c1-7(18)24-6-10-12(20)14(22)15(23)17(26-10)25-9-4-2-8-3-5-11(19)27-16(8)13(9)21/h2-5,10,12,14-15,17,20-23H,6H2,1H3.
What are the key properties of [3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
[3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 382.32 g/mol, XLogP of -0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163015389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).