[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate

C23H24O13 — CID 22884035

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2cc3ccc(O)cc3oc2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H24O13/c1-10(24)30-9-18-19(31-11(2)25)20(32-12(3)26)21(33-13(4)27)23(36-18)35-17-7-14-5-6-15(28)8-16(14)34-22(17)29/h5-8,18-21,23,28H,9H2,1-4H3/t18-,19+,20+,21-,23?/m1/s1
InChIKeyNHIQBJJZJKBDJX-BXKYXYMLSA-N
MW508.43 g/mol
LogP0.96
Rot. Bonds7

About [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 22884035) has the molecular formula C23H24O13 and a molecular weight of 508.43 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate
PubChem CID22884035
Molecular FormulaC23H24O13
Molecular Weight508.43 g/mol
Exact Mass508.12
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2cc3ccc(O)cc3oc2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H24O13/c1-10(24)30-9-18-19(31-11(2)25)20(32-12(3)26)21(33-13(4)27)23(36-18)35-17-7-14-5-6-15(28)8-16(14)34-22(17)29/h5-8,18-21,23,28H,9H2,1-4H3/t18-,19+,20+,21-,23?/m1/s1
InChIKeyNHIQBJJZJKBDJX-BXKYXYMLSA-N
XLogP0.96
TPSA174.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate
CID 90660706
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate
CID 95796333
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-bromo-2-fluorophenoxy)oxan-2-yl]methyl acetate
CID 57414265
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate
CID 129099797

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate (CID 22884035) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2cc3ccc(O)cc3oc2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is NHIQBJJZJKBDJX-BXKYXYMLSA-N. The full InChI is InChI=1S/C23H24O13/c1-10(24)30-9-18-19(31-11(2)25)20(32-12(3)26)21(33-13(4)27)23(36-18)35-17-7-14-5-6-15(28)8-16(14)34-22(17)29/h5-8,18-21,23,28H,9H2,1-4H3/t18-,19+,20+,21-,23?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 508.43 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 22884035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).