[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate

C29H29NO8S — CID 11028043

About [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate

[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate (PubChem CID 11028043) has the molecular formula C29H29NO8S and a molecular weight of 551.62 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
• PubChem CID: 11028043
• Molecular Formula: C29H29NO8S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.16
• IUPAC Name: [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
• SMILES: CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H29NO8S/c1-2-39-29-26(37-27(31)20-13-15-22(16-14-20)30(32)33)25(34-17-19-9-5-3-6-10-19)24-23(36-29)18-35-28(38-24)21-11-7-4-8-12-21/h3-16,23-26,28-29H,2,17-18H2,1H3/t23-,24-,25+,26-,28-,29+/m1/s1
• InChIKey: NVXMPZDQPAKLTI-PCEUIPHGSA-N
• XLogP: 5.30
• TPSA: 106.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate?

The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate (CID 11028043) is [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate.

What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate?

The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate is CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate?

The InChIKey is NVXMPZDQPAKLTI-PCEUIPHGSA-N. The full InChI is InChI=1S/C29H29NO8S/c1-2-39-29-26(37-27(31)20-13-15-22(16-14-20)30(32)33)25(34-17-19-9-5-3-6-10-19)24-23(36-29)18-35-28(38-24)21-11-7-4-8-12-21/h3-16,23-26,28-29H,2,17-18H2,1H3/t23-,24-,25+,26-,28-,29+/m1/s1.

What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate?

[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate has a molecular weight of 551.62 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate is sourced from PubChem (CID 11028043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).