[3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate

C28H34F3NO11 — CID 44816540

IUPAC[3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2c(F)c(F)cc(C(=O)NC3CCCCCC3)c2F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H34F3NO11/c1-13(33)38-12-20-23(39-14(2)34)25(40-15(3)35)26(41-16(4)36)28(42-20)43-24-21(30)18(11-19(29)22(24)31)27(37)32-17-9-7-5-6-8-10-17/h11,17,20,23,25-26,28H,5-10,12H2,1-4H3,(H,32,37)
InChIKeySDXQURGLJHNILX-UHFFFAOYSA-N
MW617.57 g/mol
LogP3.02
Rot. Bonds9

About [3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate (PubChem CID 44816540) has the molecular formula C28H34F3NO11 and a molecular weight of 617.57 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate
PubChem CID44816540
Molecular FormulaC28H34F3NO11
Molecular Weight617.57 g/mol
Exact Mass617.21
IUPAC Name[3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2c(F)c(F)cc(C(=O)NC3CCCCCC3)c2F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H34F3NO11/c1-13(33)38-12-20-23(39-14(2)34)25(40-15(3)35)26(41-16(4)36)28(42-20)43-24-21(30)18(11-19(29)22(24)31)27(37)32-17-9-7-5-6-8-10-17/h11,17,20,23,25-26,28H,5-10,12H2,1-4H3,(H,32,37)
InChIKeySDXQURGLJHNILX-UHFFFAOYSA-N
XLogP3.02
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate (CID 44816540) is [3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2c(F)c(F)cc(C(=O)NC3CCCCCC3)c2F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate?
The InChIKey is SDXQURGLJHNILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO11/c1-13(33)38-12-20-23(39-14(2)34)25(40-15(3)35)26(41-16(4)36)28(42-20)43-24-21(30)18(11-19(29)22(24)31)27(37)32-17-9-7-5-6-8-10-17/h11,17,20,23,25-26,28H,5-10,12H2,1-4H3,(H,32,37).
What are the key properties of [3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate has a molecular weight of 617.57 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[3-(cycloheptylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 44816540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).