(3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole

C16H21NO3S — CID 129012497

IUPAC(3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3C=CCC[C@@H]3OC2(C)C)cc1
InChIInChI=1S/C16H21NO3S/c1-12-8-10-13(11-9-12)21(18,19)17-14-6-4-5-7-15(14)20-16(17,2)3/h4,6,8-11,14-15H,5,7H2,1-3H3/t14-,15+/m1/s1
InChIKeyGDCXSEXLPRSTKI-CABCVRRESA-N
MW307.42 g/mol
LogP2.84
Rot. Bonds2

About (3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole

(3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole (PubChem CID 129012497) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is (3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name(3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole
PubChem CID129012497
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name(3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3C=CCC[C@@H]3OC2(C)C)cc1
InChIInChI=1S/C16H21NO3S/c1-12-8-10-13(11-9-12)21(18,19)17-14-6-4-5-7-15(14)20-16(17,2)3/h4,6,8-11,14-15H,5,7H2,1-3H3/t14-,15+/m1/s1
InChIKeyGDCXSEXLPRSTKI-CABCVRRESA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole?
The IUPAC name of (3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole (CID 129012497) is (3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for (3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole?
The canonical SMILES for (3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole is Cc1ccc(S(=O)(=O)N2[C@@H]3C=CCC[C@@H]3OC2(C)C)cc1.
What is the InChIKey of (3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole?
The InChIKey is GDCXSEXLPRSTKI-CABCVRRESA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-8-10-13(11-9-12)21(18,19)17-14-6-4-5-7-15(14)20-16(17,2)3/h4,6,8-11,14-15H,5,7H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole?
(3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole has a molecular weight of 307.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 129012497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).