trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate

C34H38O6S — CID 157068733

About trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 157068733) has the molecular formula C34H38O6S and a molecular weight of 574.74 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 157068733
• Molecular Formula: C34H38O6S
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.24
• IUPAC Name: trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@H]1C[C@@H]1c1ccc(CCc2ccc3c(c2)-c2c(C)cc(OC4CCS(=O)(=O)CC4)cc2CCO3)cc1
• InChI: InChI=1S/C34H38O6S/c1-3-38-34(35)30-21-29(30)25-9-6-23(7-10-25)4-5-24-8-11-32-31(19-24)33-22(2)18-28(20-26(33)12-15-39-32)40-27-13-16-41(36,37)17-14-27/h6-11,18-20,27,29-30H,3-5,12-17,21H2,1-2H3/t29-,30+/m1/s1
• InChIKey: ACEIWIIHOREATE-IHLOFXLRSA-N
• XLogP: 6.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate (CID 157068733) is trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(CCc2ccc3c(c2)-c2c(C)cc(OC4CCS(=O)(=O)CC4)cc2CCO3)cc1.

What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is ACEIWIIHOREATE-IHLOFXLRSA-N. The full InChI is InChI=1S/C34H38O6S/c1-3-38-34(35)30-21-29(30)25-9-6-23(7-10-25)4-5-24-8-11-32-31(19-24)33-22(2)18-28(20-26(33)12-15-39-32)40-27-13-16-41(36,37)17-14-27/h6-11,18-20,27,29-30H,3-5,12-17,21H2,1-2H3/t29-,30+/m1/s1.

What are the key properties of trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate?

trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 574.74 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 157068733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).