[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate

C30H29ClF3NO10 — CID 67199097

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 67199097) has the molecular formula C30H29ClF3NO10 and a molecular weight of 656.01 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 67199097
• Molecular Formula: C30H29ClF3NO10
• Molecular Weight: 656.01 g/mol
• Exact Mass: 655.14
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(Cc3ccc(OC(F)(F)F)cc3)c3c(Cl)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H29ClF3NO10/c1-15(36)40-14-24-26(41-16(2)37)27(42-17(3)38)28(43-18(4)39)29(44-24)35-13-20(25-22(31)6-5-7-23(25)35)12-19-8-10-21(11-9-19)45-30(32,33)34/h5-11,13,24,26-29H,12,14H2,1-4H3/t24-,26-,27+,28-,29-/m1/s1
• InChIKey: KJHXLCUZYPWZMV-KRZJEZTLSA-N
• XLogP: 5.04
• TPSA: 128.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.01
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate (CID 67199097) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(Cc3ccc(OC(F)(F)F)cc3)c3c(Cl)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is KJHXLCUZYPWZMV-KRZJEZTLSA-N. The full InChI is InChI=1S/C30H29ClF3NO10/c1-15(36)40-14-24-26(41-16(2)37)27(42-17(3)38)28(43-18(4)39)29(44-24)35-13-20(25-22(31)6-5-7-23(25)35)12-19-8-10-21(11-9-19)45-30(32,33)34/h5-11,13,24,26-29H,12,14H2,1-4H3/t24-,26-,27+,28-,29-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 656.01 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 67199097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).