[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate

C25H28O13 — CID 138756197

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(C)oc3c2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H28O13/c1-10-7-16(30)20-17(31)8-18(11(2)21(20)33-10)37-25-24(36-15(6)29)23(35-14(5)28)22(34-13(4)27)19(38-25)9-32-12(3)26/h7-8,19,22-25,31H,9H2,1-6H3/t19-,22-,23+,24-,25-/m1/s1
InChIKeyNWASWCGVBSEDJX-HYOIWIKGSA-N
MW536.49 g/mol
LogP1.58
Rot. Bonds7

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 138756197) has the molecular formula C25H28O13 and a molecular weight of 536.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
PubChem CID138756197
Molecular FormulaC25H28O13
Molecular Weight536.49 g/mol
Exact Mass536.15
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(C)oc3c2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H28O13/c1-10-7-16(30)20-17(31)8-18(11(2)21(20)33-10)37-25-24(36-15(6)29)23(35-14(5)28)22(34-13(4)27)19(38-25)9-32-12(3)26/h7-8,19,22-25,31H,9H2,1-6H3/t19-,22-,23+,24-,25-/m1/s1
InChIKeyNWASWCGVBSEDJX-HYOIWIKGSA-N
XLogP1.58
TPSA174.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(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,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxy-5-methyl-2-oxochromen-8-yl)oxyoxan-2-yl]methyl acetate
CID 163182111
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate
CID 11295589
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 15236161
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 162998731
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate (CID 138756197) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(C)oc3c2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is NWASWCGVBSEDJX-HYOIWIKGSA-N. The full InChI is InChI=1S/C25H28O13/c1-10-7-16(30)20-17(31)8-18(11(2)21(20)33-10)37-25-24(36-15(6)29)23(35-14(5)28)22(34-13(4)27)19(38-25)9-32-12(3)26/h7-8,19,22-25,31H,9H2,1-6H3/t19-,22-,23+,24-,25-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 536.49 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-2,8-dimethyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 138756197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).