[(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate

C29H39NO6S — CID 158606630

About [(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate

[(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate (PubChem CID 158606630) has the molecular formula C29H39NO6S and a molecular weight of 529.70 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate
• PubChem CID: 158606630
• Molecular Formula: C29H39NO6S
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.25
• IUPAC Name: [(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate
• SMILES: Cc1ccc2c(c1)CCCCCCN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CCOC1)Cc1ccccc1)S2(=O)=O
• InChI: InChI=1S/C29H39NO6S/c1-22-12-13-28-24(17-22)11-7-2-3-8-15-30(37(28,33)34)20-27(31)25(18-23-9-5-4-6-10-23)19-29(32)36-26-14-16-35-21-26/h4-6,9-10,12-13,17,25-27,31H,2-3,7-8,11,14-16,18-21H2,1H3/t25-,26+,27-/m1/s1
• InChIKey: DDZTVIKHXXKUPM-KWXIBIRDSA-N
• XLogP: 4.04
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.70
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate?

The IUPAC name of [(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate (CID 158606630) is [(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate.

What is the SMILES notation for [(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate?

The canonical SMILES for [(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate is Cc1ccc2c(c1)CCCCCCN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CCOC1)Cc1ccccc1)S2(=O)=O.

What is the InChIKey of [(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate?

The InChIKey is DDZTVIKHXXKUPM-KWXIBIRDSA-N. The full InChI is InChI=1S/C29H39NO6S/c1-22-12-13-28-24(17-22)11-7-2-3-8-15-30(37(28,33)34)20-27(31)25(18-23-9-5-4-6-10-23)19-29(32)36-26-14-16-35-21-26/h4-6,9-10,12-13,17,25-27,31H,2-3,7-8,11,14-16,18-21H2,1H3/t25-,26+,27-/m1/s1.

What are the key properties of [(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate?

[(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate has a molecular weight of 529.70 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] (3R,4S)-3-benzyl-4-hydroxy-5-(10-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-1λ6,2-benzothiazecin-2-yl)pentanoate is sourced from PubChem (CID 158606630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).