(4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

C28H29NO4S — CID 58965413

IUPAC(4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
SMILESC[C@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C2[C@H]1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C28H29NO4S/c1-20-24(19-31-18-22-13-7-3-8-14-22)32-27(34-23-15-9-4-10-16-23)25-26(20)33-28(30)29(25)17-21-11-5-2-6-12-21/h2-16,20,24-27H,17-19H2,1H3/t20-,24?,25?,26-,27-/m0/s1
InChIKeyNXCZQNYNHRXNHR-KBDNBZDPSA-N
MW475.61 g/mol
LogP5.75
Rot. Bonds8

About (4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

(4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (PubChem CID 58965413) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is (4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
PubChem CID58965413
Molecular FormulaC28H29NO4S
Molecular Weight475.61 g/mol
Exact Mass475.18
IUPAC Name(4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
SMILESC[C@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C2[C@H]1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C28H29NO4S/c1-20-24(19-31-18-22-13-7-3-8-14-22)32-27(34-23-15-9-4-10-16-23)25-26(20)33-28(30)29(25)17-21-11-5-2-6-12-21/h2-16,20,24-27H,17-19H2,1H3/t20-,24?,25?,26-,27-/m0/s1
InChIKeyNXCZQNYNHRXNHR-KBDNBZDPSA-N
XLogP5.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (CID 58965413) is (4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is C[C@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C2[C@H]1OC(=O)N2Cc1ccccc1.
What is the InChIKey of (4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The InChIKey is NXCZQNYNHRXNHR-KBDNBZDPSA-N. The full InChI is InChI=1S/C28H29NO4S/c1-20-24(19-31-18-22-13-7-3-8-14-22)32-27(34-23-15-9-4-10-16-23)25-26(20)33-28(30)29(25)17-21-11-5-2-6-12-21/h2-16,20,24-27H,17-19H2,1H3/t20-,24?,25?,26-,27-/m0/s1.
What are the key properties of (4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
(4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one has a molecular weight of 475.61 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,7aS)-3-benzyl-7-methyl-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 58965413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).