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

C21H23NO5S — CID 134814382

IUPAC(3aS,4R,7aR)-7-hydroxy-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
SMILESCc1ccc(S[C@H]2OC(COCc3ccccc3)C(O)[C@@H]3OC(=O)N[C@H]23)cc1
InChIInChI=1S/C21H23NO5S/c1-13-7-9-15(10-8-13)28-20-17-19(27-21(24)22-17)18(23)16(26-20)12-25-11-14-5-3-2-4-6-14/h2-10,16-20,23H,11-12H2,1H3,(H,22,24)/t16?,17-,18?,19+,20+/m0/s1
InChIKeyYNIQZKZOKXYQFG-KMMPOOCJSA-N
MW401.48 g/mol
LogP2.87
Rot. Bonds6

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

(3aS,4R,7aR)-7-hydroxy-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one (PubChem CID 134814382) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is (3aS,4R,7aR)-7-hydroxy-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,4R,7aR)-7-hydroxy-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
PubChem CID134814382
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name(3aS,4R,7aR)-7-hydroxy-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
SMILESCc1ccc(S[C@H]2OC(COCc3ccccc3)C(O)[C@@H]3OC(=O)N[C@H]23)cc1
InChIInChI=1S/C21H23NO5S/c1-13-7-9-15(10-8-13)28-20-17-19(27-21(24)22-17)18(23)16(26-20)12-25-11-14-5-3-2-4-6-14/h2-10,16-20,23H,11-12H2,1H3,(H,22,24)/t16?,17-,18?,19+,20+/m0/s1
InChIKeyYNIQZKZOKXYQFG-KMMPOOCJSA-N
XLogP2.87
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-7-hydroxy-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,4R,7aR)-7-hydroxy-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one (CID 134814382) is (3aS,4R,7aR)-7-hydroxy-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-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-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,4R,7aR)-7-hydroxy-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one is Cc1ccc(S[C@H]2OC(COCc3ccccc3)C(O)[C@@H]3OC(=O)N[C@H]23)cc1.
What is the InChIKey of (3aS,4R,7aR)-7-hydroxy-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
The InChIKey is YNIQZKZOKXYQFG-KMMPOOCJSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-13-7-9-15(10-8-13)28-20-17-19(27-21(24)22-17)18(23)16(26-20)12-25-11-14-5-3-2-4-6-14/h2-10,16-20,23H,11-12H2,1H3,(H,22,24)/t16?,17-,18?,19+,20+/m0/s1.
What are the key properties of (3aS,4R,7aR)-7-hydroxy-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
(3aS,4R,7aR)-7-hydroxy-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one has a molecular weight of 401.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-7-hydroxy-4-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 134814382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).