tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate

C29H37NO8S — CID 88878368

About tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate

tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate (PubChem CID 88878368) has the molecular formula C29H37NO8S and a molecular weight of 559.68 g/mol. Its IUPAC name is tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate
• PubChem CID: 88878368
• Molecular Formula: C29H37NO8S
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.22
• IUPAC Name: tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate
• SMILES: COc1c(OC(=O)OC(C)(C)C)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C29H37NO8S/c1-28(2,3)37-26(32)30-19-12-10-16-14-21(36-27(33)38-29(4,5)6)24(34-7)25(35-8)23(16)17-11-13-22(39-9)20(31)15-18(17)19/h11,13-15,19H,10,12H2,1-9H3,(H,30,32)
• InChIKey: ZKUVBFVIXYDJRI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate?

The IUPAC name of tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate (CID 88878368) is tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate.

What is the SMILES notation for tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate?

The canonical SMILES for tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate is COc1c(OC(=O)OC(C)(C)C)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate?

The InChIKey is ZKUVBFVIXYDJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO8S/c1-28(2,3)37-26(32)30-19-12-10-16-14-21(36-27(33)38-29(4,5)6)24(34-7)25(35-8)23(16)17-11-13-22(39-9)20(31)15-18(17)19/h11,13-15,19H,10,12H2,1-9H3,(H,30,32).

What are the key properties of tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate?

tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate has a molecular weight of 559.68 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate is sourced from PubChem (CID 88878368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).