benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate

C26H27NO9S — CID 134814343

IUPACbenzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(C)cc2)[C@@H]2[C@@H](OC(=O)N2C(=O)OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C26H27NO9S/c1-15-9-11-19(12-10-15)37-24-21-23(22(34-17(3)29)20(35-24)14-32-16(2)28)36-26(31)27(21)25(30)33-13-18-7-5-4-6-8-18/h4-12,20-24H,13-14H2,1-3H3/t20?,21-,22?,23+,24+/m0/s1
InChIKeyBFFRWYYYCHLSRW-DGZMEDPXSA-N
MW529.57 g/mol
LogP3.83
Rot. Bonds7

About benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate

benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate (PubChem CID 134814343) has the molecular formula C26H27NO9S and a molecular weight of 529.57 g/mol. Its IUPAC name is benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate
PubChem CID134814343
Molecular FormulaC26H27NO9S
Molecular Weight529.57 g/mol
Exact Mass529.14
IUPAC Namebenzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(C)cc2)[C@@H]2[C@@H](OC(=O)N2C(=O)OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C26H27NO9S/c1-15-9-11-19(12-10-15)37-24-21-23(22(34-17(3)29)20(35-24)14-32-16(2)28)36-26(31)27(21)25(30)33-13-18-7-5-4-6-8-18/h4-12,20-24H,13-14H2,1-3H3/t20?,21-,22?,23+,24+/m0/s1
InChIKeyBFFRWYYYCHLSRW-DGZMEDPXSA-N
XLogP3.83
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate?
The IUPAC name of benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate (CID 134814343) is benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate.
What is the SMILES notation for benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate?
The canonical SMILES for benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate is CC(=O)OCC1O[C@H](Sc2ccc(C)cc2)[C@@H]2[C@@H](OC(=O)N2C(=O)OCc2ccccc2)C1OC(C)=O.
What is the InChIKey of benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate?
The InChIKey is BFFRWYYYCHLSRW-DGZMEDPXSA-N. The full InChI is InChI=1S/C26H27NO9S/c1-15-9-11-19(12-10-15)37-24-21-23(22(34-17(3)29)20(35-24)14-32-16(2)28)36-26(31)27(21)25(30)33-13-18-7-5-4-6-8-18/h4-12,20-24H,13-14H2,1-3H3/t20?,21-,22?,23+,24+/m0/s1.
What are the key properties of benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate?
benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 134814343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).