[(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate

C21H25NO5S — CID 10644858

IUPAC[(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3CCCO[C@@H]3ON2Cc2ccccc2)cc1
InChIInChI=1S/C21H25NO5S/c1-16-9-11-18(12-10-16)28(23,24)26-15-20-19-8-5-13-25-21(19)27-22(20)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19-21H,5,8,13-15H2,1H3/t19-,20-,21+/m0/s1
InChIKeyLZGKHHOYELDTEZ-PCCBWWKXSA-N
MW403.50 g/mol
LogP3.27
Rot. Bonds6

About [(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate

[(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10644858) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID10644858
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3CCCO[C@@H]3ON2Cc2ccccc2)cc1
InChIInChI=1S/C21H25NO5S/c1-16-9-11-18(12-10-16)28(23,24)26-15-20-19-8-5-13-25-21(19)27-22(20)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19-21H,5,8,13-15H2,1H3/t19-,20-,21+/m0/s1
InChIKeyLZGKHHOYELDTEZ-PCCBWWKXSA-N
XLogP3.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate (CID 10644858) is [(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3CCCO[C@@H]3ON2Cc2ccccc2)cc1.
What is the InChIKey of [(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LZGKHHOYELDTEZ-PCCBWWKXSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-16-9-11-18(12-10-16)28(23,24)26-15-20-19-8-5-13-25-21(19)27-22(20)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19-21H,5,8,13-15H2,1H3/t19-,20-,21+/m0/s1.
What are the key properties of [(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate?
[(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 403.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aR)-2-benzyl-3,3a,4,5,6,7a-hexahydropyrano[3,2-d][1,2]oxazol-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10644858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).