benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate

C26H33NO7S — CID 134847758

IUPACbenzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
SMILESCCC1(CC)O[C@@H]2[C@H](CCOS(=O)(=O)c3ccc(C)cc3)OC[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO7S/c1-4-26(5-2)27(25(28)32-17-20-9-7-6-8-10-20)22-18-31-23(24(22)34-26)15-16-33-35(29,30)21-13-11-19(3)12-14-21/h6-14,22-24H,4-5,15-18H2,1-3H3/t22-,23-,24-/m0/s1
InChIKeyHFBSFCBSQKPKRD-HJOGWXRNSA-N
MW503.62 g/mol
LogP4.41
Rot. Bonds9

About benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate

benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate (PubChem CID 134847758) has the molecular formula C26H33NO7S and a molecular weight of 503.62 g/mol. Its IUPAC name is benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
PubChem CID134847758
Molecular FormulaC26H33NO7S
Molecular Weight503.62 g/mol
Exact Mass503.20
IUPAC Namebenzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
SMILESCCC1(CC)O[C@@H]2[C@H](CCOS(=O)(=O)c3ccc(C)cc3)OC[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO7S/c1-4-26(5-2)27(25(28)32-17-20-9-7-6-8-10-20)22-18-31-23(24(22)34-26)15-16-33-35(29,30)21-13-11-19(3)12-14-21/h6-14,22-24H,4-5,15-18H2,1-3H3/t22-,23-,24-/m0/s1
InChIKeyHFBSFCBSQKPKRD-HJOGWXRNSA-N
XLogP4.41
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
The IUPAC name of benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate (CID 134847758) is benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate.
What is the SMILES notation for benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
The canonical SMILES for benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate is CCC1(CC)O[C@@H]2[C@H](CCOS(=O)(=O)c3ccc(C)cc3)OC[C@@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
The InChIKey is HFBSFCBSQKPKRD-HJOGWXRNSA-N. The full InChI is InChI=1S/C26H33NO7S/c1-4-26(5-2)27(25(28)32-17-20-9-7-6-8-10-20)22-18-31-23(24(22)34-26)15-16-33-35(29,30)21-13-11-19(3)12-14-21/h6-14,22-24H,4-5,15-18H2,1-3H3/t22-,23-,24-/m0/s1.
What are the key properties of benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate has a molecular weight of 503.62 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6S,6aS)-2,2-diethyl-6-[2-(4-methylphenyl)sulfonyloxyethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 134847758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).