[(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C24H28O16 — CID 10940810

IUPAC[(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3C(=O)OC(=O)[C@@H]3CC(=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H28O16/c1-8(25)33-7-15-18(35-10(3)27)20(36-11(4)28)21(37-12(5)29)24(38-15)39-19-16-13(22(31)40-23(16)32)6-14(30)17(19)34-9(2)26/h13,15-21,24H,6-7H2,1-5H3/t13-,15-,16-,17-,18-,19-,20+,21-,24+/m1/s1
InChIKeyJMTDASFWYWJHEG-QHKQPHJKSA-N
MW572.47 g/mol
LogP-1.33
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 10940810) has the molecular formula C24H28O16 and a molecular weight of 572.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID10940810
Molecular FormulaC24H28O16
Molecular Weight572.47 g/mol
Exact Mass572.14
IUPAC Name[(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3C(=O)OC(=O)[C@@H]3CC(=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H28O16/c1-8(25)33-7-15-18(35-10(3)27)20(36-11(4)28)21(37-12(5)29)24(38-15)39-19-16-13(22(31)40-23(16)32)6-14(30)17(19)34-9(2)26/h13,15-21,24H,6-7H2,1-5H3/t13-,15-,16-,17-,18-,19-,20+,21-,24+/m1/s1
InChIKeyJMTDASFWYWJHEG-QHKQPHJKSA-N
XLogP-1.33
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.47
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 10940810) is [(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3C(=O)OC(=O)[C@@H]3CC(=O)[C@H]2OC(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,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is JMTDASFWYWJHEG-QHKQPHJKSA-N. The full InChI is InChI=1S/C24H28O16/c1-8(25)33-7-15-18(35-10(3)27)20(36-11(4)28)21(37-12(5)29)24(38-15)39-19-16-13(22(31)40-23(16)32)6-14(30)17(19)34-9(2)26/h13,15-21,24H,6-7H2,1-5H3/t13-,15-,16-,17-,18-,19-,20+,21-,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 572.47 g/mol, XLogP of -1.33, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[[(3aR,4R,5S,7aR)-5-acetyloxy-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10940810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).