methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate

C37H47NO8S2Si — CID 101050491

IUPACmethyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate
SMILESCOC(=O)C1=C(C)N(S(=O)(=O)CC[Si](C)(C)C)[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2S1
InChIInChI=1S/C37H47NO8S2Si/c1-27-34(37(39)42-2)47-35-33(45-25-30-19-13-8-14-20-30)32(44-24-29-17-11-7-12-18-29)31(26-43-23-28-15-9-6-10-16-28)46-36(35)38(27)48(40,41)21-22-49(3,4)5/h6-20,31-33,35-36H,21-26H2,1-5H3/t31-,32+,33+,35-,36+/m1/s1
InChIKeyNSCQPLWDNVBZDO-HTQIHCHASA-N
MW726.00 g/mol
LogP6.59
Rot. Bonds15

About methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate

methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate (PubChem CID 101050491) has the molecular formula C37H47NO8S2Si and a molecular weight of 726.00 g/mol. Its IUPAC name is methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate
PubChem CID101050491
Molecular FormulaC37H47NO8S2Si
Molecular Weight726.00 g/mol
Exact Mass725.25
IUPAC Namemethyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate
SMILESCOC(=O)C1=C(C)N(S(=O)(=O)CC[Si](C)(C)C)[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2S1
InChIInChI=1S/C37H47NO8S2Si/c1-27-34(37(39)42-2)47-35-33(45-25-30-19-13-8-14-20-30)32(44-24-29-17-11-7-12-18-29)31(26-43-23-28-15-9-6-10-16-28)46-36(35)38(27)48(40,41)21-22-49(3,4)5/h6-20,31-33,35-36H,21-26H2,1-5H3/t31-,32+,33+,35-,36+/m1/s1
InChIKeyNSCQPLWDNVBZDO-HTQIHCHASA-N
XLogP6.59
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.00
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate
CID 102442996
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
dimethyl 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridazine-3,6-dicarboxylate
CID 134912960
methyl 5-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]furan-2-carboxylate
CID 10897647
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
dimethyl 4-phenyl-5-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyridazine-3,6-dicarboxylate
CID 16753169
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propylsulfonyloxane
CID 101169405
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(2R,3S,4R,5S)-N-hexyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 15371070
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate?
The IUPAC name of methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate (CID 101050491) is methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate.
What is the SMILES notation for methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate?
The canonical SMILES for methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate is COC(=O)C1=C(C)N(S(=O)(=O)CC[Si](C)(C)C)[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2S1.
What is the InChIKey of methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate?
The InChIKey is NSCQPLWDNVBZDO-HTQIHCHASA-N. The full InChI is InChI=1S/C37H47NO8S2Si/c1-27-34(37(39)42-2)47-35-33(45-25-30-19-13-8-14-20-30)32(44-24-29-17-11-7-12-18-29)31(26-43-23-28-15-9-6-10-16-28)46-36(35)38(27)48(40,41)21-22-49(3,4)5/h6-20,31-33,35-36H,21-26H2,1-5H3/t31-,32+,33+,35-,36+/m1/s1.
What are the key properties of methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate?
methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate has a molecular weight of 726.00 g/mol, XLogP of 6.59, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6R,7S,8S,8aR)-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-(2-trimethylsilylethylsulfonyl)-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b][1,4]thiazine-2-carboxylate is sourced from PubChem (CID 101050491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).