ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate

C33H42N2O9S — CID 69280785

About ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate

ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate (PubChem CID 69280785) has the molecular formula C33H42N2O9S and a molecular weight of 642.77 g/mol. Its IUPAC name is ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate
• PubChem CID: 69280785
• Molecular Formula: C33H42N2O9S
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.26
• IUPAC Name: ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H]1O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@@H]2[C@@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1
• InChI: InChI=1S/C33H42N2O9S/c1-8-40-26(36)18-17-25-28(41-19-21-9-13-23(38-6)14-10-21)29(42-20-22-11-15-24(39-7)16-12-22)27-30(43-25)45-31(34-27)35(5)32(37)44-33(2,3)4/h9-18,25,27-30H,8,19-20H2,1-7H3/b18-17+/t25-,27-,28-,29-,30-/m1/s1
• InChIKey: CRRJDCHKHRNMLE-JBOMGYOOSA-N
• XLogP: 5.36
• TPSA: 114.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate (CID 69280785) is ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@@H]2[C@@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1.

What is the InChIKey of ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate?

The InChIKey is CRRJDCHKHRNMLE-JBOMGYOOSA-N. The full InChI is InChI=1S/C33H42N2O9S/c1-8-40-26(36)18-17-25-28(41-19-21-9-13-23(38-6)14-10-21)29(42-20-22-11-15-24(39-7)16-12-22)27-30(43-25)45-31(34-27)35(5)32(37)44-33(2,3)4/h9-18,25,27-30H,8,19-20H2,1-7H3/b18-17+/t25-,27-,28-,29-,30-/m1/s1.

What are the key properties of ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate?

ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate has a molecular weight of 642.77 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate is sourced from PubChem (CID 69280785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).