(3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one

C14H17NO3S — CID 11975460

IUPAC(3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
SMILESCc1ccc(S[C@H]2C[C@@H]3NC(=O)O[C@@H]3[C@H](C)O2)cc1
InChIInChI=1S/C14H17NO3S/c1-8-3-5-10(6-4-8)19-12-7-11-13(9(2)17-12)18-14(16)15-11/h3-6,9,11-13H,7H2,1-2H3,(H,15,16)/t9-,11-,12-,13+/m0/s1
InChIKeyCZBGJICIOIAEAY-XYJRDEOASA-N
MW279.36 g/mol
LogP2.70
Rot. Bonds2

About (3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one

(3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 11975460) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
PubChem CID11975460
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
SMILESCc1ccc(S[C@H]2C[C@@H]3NC(=O)O[C@@H]3[C@H](C)O2)cc1
InChIInChI=1S/C14H17NO3S/c1-8-3-5-10(6-4-8)19-12-7-11-13(9(2)17-12)18-14(16)15-11/h3-6,9,11-13H,7H2,1-2H3,(H,15,16)/t9-,11-,12-,13+/m0/s1
InChIKeyCZBGJICIOIAEAY-XYJRDEOASA-N
XLogP2.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one (CID 11975460) is (3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one is Cc1ccc(S[C@H]2C[C@@H]3NC(=O)O[C@@H]3[C@H](C)O2)cc1.
What is the InChIKey of (3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is CZBGJICIOIAEAY-XYJRDEOASA-N. The full InChI is InChI=1S/C14H17NO3S/c1-8-3-5-10(6-4-8)19-12-7-11-13(9(2)17-12)18-14(16)15-11/h3-6,9,11-13H,7H2,1-2H3,(H,15,16)/t9-,11-,12-,13+/m0/s1.
What are the key properties of (3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one?
(3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 279.36 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,7aS)-4-methyl-6-(4-methylphenyl)sulfanyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 11975460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).