O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate

C37H39NO5S2 — CID 134833200

IUPACO-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@]1(COCc2ccccc2)[C@@H]2CON(Cc3ccccc3)[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H39NO5S2/c1-45-36(44)43-37(27-39-23-29-16-8-3-9-17-29)32-26-42-38(22-28-14-6-2-7-15-28)33(32)34(40-24-30-18-10-4-11-19-30)35(37)41-25-31-20-12-5-13-21-31/h2-21,32-35H,22-27H2,1H3/t32-,33+,34+,35-,37-/m1/s1
InChIKeyUCVNHZMSAFXNKQ-YJOVGYIHSA-N
MW641.86 g/mol
LogP7.22
Rot. Bonds13

About O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate

O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate (PubChem CID 134833200) has the molecular formula C37H39NO5S2 and a molecular weight of 641.86 g/mol. Its IUPAC name is O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate
PubChem CID134833200
Molecular FormulaC37H39NO5S2
Molecular Weight641.86 g/mol
Exact Mass641.23
IUPAC NameO-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@]1(COCc2ccccc2)[C@@H]2CON(Cc3ccccc3)[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H39NO5S2/c1-45-36(44)43-37(27-39-23-29-16-8-3-9-17-29)32-26-42-38(22-28-14-6-2-7-15-28)33(32)34(40-24-30-18-10-4-11-19-30)35(37)41-25-31-20-12-5-13-21-31/h2-21,32-35H,22-27H2,1H3/t32-,33+,34+,35-,37-/m1/s1
InChIKeyUCVNHZMSAFXNKQ-YJOVGYIHSA-N
XLogP7.22
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.86
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate 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 O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate (CID 134833200) is O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate is CSC(=S)O[C@]1(COCc2ccccc2)[C@@H]2CON(Cc3ccccc3)[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate?
The InChIKey is UCVNHZMSAFXNKQ-YJOVGYIHSA-N. The full InChI is InChI=1S/C37H39NO5S2/c1-45-36(44)43-37(27-39-23-29-16-8-3-9-17-29)32-26-42-38(22-28-14-6-2-7-15-28)33(32)34(40-24-30-18-10-4-11-19-30)35(37)41-25-31-20-12-5-13-21-31/h2-21,32-35H,22-27H2,1H3/t32-,33+,34+,35-,37-/m1/s1.
What are the key properties of O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate?
O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate has a molecular weight of 641.86 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 134833200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).