(3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one

C14H17NO5S — CID 134814378

IUPAC(3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
SMILESCc1ccc(S[C@H]2OC(CO)C(O)[C@@H]3OC(=O)N[C@H]23)cc1
InChIInChI=1S/C14H17NO5S/c1-7-2-4-8(5-3-7)21-13-10-12(20-14(18)15-10)11(17)9(6-16)19-13/h2-5,9-13,16-17H,6H2,1H3,(H,15,18)/t9?,10-,11?,12+,13+/m0/s1
InChIKeyFMZJBGWGTQQDRN-BEZKJRAVSA-N
MW311.36 g/mol
LogP0.64
Rot. Bonds3

About (3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one

(3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one (PubChem CID 134814378) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
PubChem CID134814378
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
SMILESCc1ccc(S[C@H]2OC(CO)C(O)[C@@H]3OC(=O)N[C@H]23)cc1
InChIInChI=1S/C14H17NO5S/c1-7-2-4-8(5-3-7)21-13-10-12(20-14(18)15-10)11(17)9(6-16)19-13/h2-5,9-13,16-17H,6H2,1H3,(H,15,18)/t9?,10-,11?,12+,13+/m0/s1
InChIKeyFMZJBGWGTQQDRN-BEZKJRAVSA-N
XLogP0.64
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one (CID 134814378) is (3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one is Cc1ccc(S[C@H]2OC(CO)C(O)[C@@H]3OC(=O)N[C@H]23)cc1.
What is the InChIKey of (3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
The InChIKey is FMZJBGWGTQQDRN-BEZKJRAVSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-7-2-4-8(5-3-7)21-13-10-12(20-14(18)15-10)11(17)9(6-16)19-13/h2-5,9-13,16-17H,6H2,1H3,(H,15,18)/t9?,10-,11?,12+,13+/m0/s1.
What are the key properties of (3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
(3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one has a molecular weight of 311.36 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 134814378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).