[(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate

C34H46N2O8SSi — CID 71062094

IUPAC[(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2S1
InChIInChI=1S/C34H46N2O8SSi/c1-10-36(32(39)44-33(2,3)4)31-35-25-27(43-29(38)23-19-15-12-16-20-23)26(42-28(37)22-17-13-11-14-18-22)24(41-30(25)45-31)21-40-46(8,9)34(5,6)7/h11-20,24-27,30H,10,21H2,1-9H3/t24-,25-,26-,27-,30-/m1/s1
InChIKeyJUCXEVQINHBHER-ASQLHGERSA-N
MW670.90 g/mol
LogP6.91
Rot. Bonds8

About [(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate

[(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate (PubChem CID 71062094) has the molecular formula C34H46N2O8SSi and a molecular weight of 670.90 g/mol. Its IUPAC name is [(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate.

Molecular Properties

Compound Name[(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
PubChem CID71062094
Molecular FormulaC34H46N2O8SSi
Molecular Weight670.90 g/mol
Exact Mass670.27
IUPAC Name[(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2S1
InChIInChI=1S/C34H46N2O8SSi/c1-10-36(32(39)44-33(2,3)4)31-35-25-27(43-29(38)23-19-15-12-16-20-23)26(42-28(37)22-17-13-11-14-18-22)24(41-30(25)45-31)21-40-46(8,9)34(5,6)7/h11-20,24-27,30H,10,21H2,1-9H3/t24-,25-,26-,27-,30-/m1/s1
InChIKeyJUCXEVQINHBHER-ASQLHGERSA-N
XLogP6.91
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate with MolForge

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Related Compounds

tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 123269109
methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate
CID 141455062
[(3aR,5R,6S,7aR)-7-benzoyloxy-5-(methoxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
CID 140925798
tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 67981942
tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 123194915
[(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
CID 129224248
tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate
CID 71152556
tert-butyl N-[(3aR,5R,6S,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123531982
tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123358936
[(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
CID 71062971
tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 175462591
(3aR,5S,6S,7R,7aR)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydroxy-5-methyl-3a,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazole-5-carboxylic acid
CID 71271456

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate?
The IUPAC name of [(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate (CID 71062094) is [(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate.
What is the SMILES notation for [(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate?
The canonical SMILES for [(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate is CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2S1.
What is the InChIKey of [(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate?
The InChIKey is JUCXEVQINHBHER-ASQLHGERSA-N. The full InChI is InChI=1S/C34H46N2O8SSi/c1-10-36(32(39)44-33(2,3)4)31-35-25-27(43-29(38)23-19-15-12-16-20-23)26(42-28(37)22-17-13-11-14-18-22)24(41-30(25)45-31)21-40-46(8,9)34(5,6)7/h11-20,24-27,30H,10,21H2,1-9H3/t24-,25-,26-,27-,30-/m1/s1.
What are the key properties of [(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate?
[(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate has a molecular weight of 670.90 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate is sourced from PubChem (CID 71062094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).