[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate

C24H28O13 — CID 21119235

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESC=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H28O13/c1-6-15-16-7-8-30-22(29)17(16)9-32-23(15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)18(36-24)10-31-11(2)25/h6-7,9,15,18-21,23-24H,1,8,10H2,2-5H3/t15-,18-,19-,20+,21-,23+,24+/m1/s1
InChIKeyDQTBHYIUQDHMTL-JFMGLJEISA-N
MW524.48 g/mol
LogP0.61
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 21119235) has the molecular formula C24H28O13 and a molecular weight of 524.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID21119235
Molecular FormulaC24H28O13
Molecular Weight524.48 g/mol
Exact Mass524.15
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESC=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H28O13/c1-6-15-16-7-8-30-22(29)17(16)9-32-23(15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)18(36-24)10-31-11(2)25/h6-7,9,15,18-21,23-24H,1,8,10H2,2-5H3/t15-,18-,19-,20+,21-,23+,24+/m1/s1
InChIKeyDQTBHYIUQDHMTL-JFMGLJEISA-N
XLogP0.61
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gentiopicroside
CID 88708
Methyl (1S,4aS,7aS)-7-((acetyloxy)methyl)-1,4a,5,7a-tetrahydro-1-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)cyclopenta(c)pyran-4-carboxylate
CID 162083
5-ethenyl-1-oxo-5,6-dihydro-1H,3H-pyrano[3,4-c]pyran-6-yl hexopyranoside
CID 354445
Adinoside A
CID 11144737
(3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methylsulfanylmethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
CID 137638276
[(2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-2-(methylsulfanylmethyl)oxan-3-yl] acetate
CID 137648223
(3S,4R)-4-ethenyl-3-[(2S,3R,4R,5R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
CID 137652038
(3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
CID 137653717
[(2S,3S,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] acetate
CID 137659384
methyl (4S,5E,6S)-5-ethylidene-4-(2-oxo-2-propoxyethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 145953812
Olivieroside C
CID 10577817
6'-O-beta-D-glucosylgentiopicroside
CID 10864232

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate (CID 21119235) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate is C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](COC(C)=O)[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-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is DQTBHYIUQDHMTL-JFMGLJEISA-N. The full InChI is InChI=1S/C24H28O13/c1-6-15-16-7-8-30-22(29)17(16)9-32-23(15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)18(36-24)10-31-11(2)25/h6-7,9,15,18-21,23-24H,1,8,10H2,2-5H3/t15-,18-,19-,20+,21-,23+,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 524.48 g/mol, XLogP of 0.61, 8 rotatable bonds, 0 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-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 21119235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).