(3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one

C22H25NO4S — CID 134822674

IUPAC(3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
SMILESCc1ccc(S[C@@H]2OC[C@]3(C)OC(=O)N(C)[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4S/c1-15-9-11-17(12-10-15)28-20-18(25-13-16-7-5-4-6-8-16)19-22(2,14-26-20)27-21(24)23(19)3/h4-12,18-20H,13-14H2,1-3H3/t18-,19-,20+,22+/m1/s1
InChIKeyHJFBGTQLTLEWRM-JBPLPALLSA-N
MW399.51 g/mol
LogP4.24
Rot. Bonds5

About (3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one

(3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 134822674) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
PubChem CID134822674
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
SMILESCc1ccc(S[C@@H]2OC[C@]3(C)OC(=O)N(C)[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4S/c1-15-9-11-17(12-10-15)28-20-18(25-13-16-7-5-4-6-8-16)19-22(2,14-26-20)27-21(24)23(19)3/h4-12,18-20H,13-14H2,1-3H3/t18-,19-,20+,22+/m1/s1
InChIKeyHJFBGTQLTLEWRM-JBPLPALLSA-N
XLogP4.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one (CID 134822674) is (3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one is Cc1ccc(S[C@@H]2OC[C@]3(C)OC(=O)N(C)[C@@H]3[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is HJFBGTQLTLEWRM-JBPLPALLSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-15-9-11-17(12-10-15)28-20-18(25-13-16-7-5-4-6-8-16)19-22(2,14-26-20)27-21(24)23(19)3/h4-12,18-20H,13-14H2,1-3H3/t18-,19-,20+,22+/m1/s1.
What are the key properties of (3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one?
(3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 399.51 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aR)-1,3a-dimethyl-6-(4-methylphenyl)sulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 134822674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).