[(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate

C30H30ClF2NO11 — CID 141233930

About [(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (PubChem CID 141233930) has the molecular formula C30H30ClF2NO11 and a molecular weight of 658.04 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
• PubChem CID: 141233930
• Molecular Formula: C30H30ClF2NO11
• Molecular Weight: 658.04 g/mol
• Exact Mass: 657.17
• IUPAC Name: [(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
• SMILES: [2H]CC(=O)OC[C@H]1OC(n2cc(C(O)c3ccc(OC(F)F)cc3)c3c(Cl)cccc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
• InChI: InChI=1S/C30H30ClF2NO11/c1-14(35)40-13-23-26(41-15(2)36)27(42-16(3)37)28(43-17(4)38)29(45-23)34-12-20(24-21(31)6-5-7-22(24)34)25(39)18-8-10-19(11-9-18)44-30(32)33/h5-12,23,25-30,39H,13H2,1-4H3/t23-,25?,26-,27+,28-,29?/m1/s1/i1D,2D,3D,4D
• InChIKey: IUXUOPWPGHQNLA-YEEUJZLRSA-N
• XLogP: 4.23
• TPSA: 148.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.04
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?

The IUPAC name of [(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (CID 141233930) is [(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.

What is the SMILES notation for [(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?

The canonical SMILES for [(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(n2cc(C(O)c3ccc(OC(F)F)cc3)c3c(Cl)cccc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].

What is the InChIKey of [(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?

The InChIKey is IUXUOPWPGHQNLA-YEEUJZLRSA-N. The full InChI is InChI=1S/C30H30ClF2NO11/c1-14(35)40-13-23-26(41-15(2)36)27(42-16(3)37)28(43-17(4)38)29(45-23)34-12-20(24-21(31)6-5-7-22(24)34)25(39)18-8-10-19(11-9-18)44-30(32)33/h5-12,23,25-30,39H,13H2,1-4H3/t23-,25?,26-,27+,28-,29?/m1/s1/i1D,2D,3D,4D.

What are the key properties of [(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?

[(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 658.04 g/mol, XLogP of 4.23, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141233930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).