[3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate

C29H30F3NO11 — CID 44815821

IUPAC[3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2c(F)c(F)cc(C(=O)N[C@H](C)c3ccccc3)c2F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H30F3NO11/c1-13(18-9-7-6-8-10-18)33-28(38)19-11-20(30)23(32)25(22(19)31)44-29-27(42-17(5)37)26(41-16(4)36)24(40-15(3)35)21(43-29)12-39-14(2)34/h6-11,13,21,24,26-27,29H,12H2,1-5H3,(H,33,38)/t13-,21?,24?,26?,27?,29?/m1/s1
InChIKeyIFNHVNWCRXAZSE-FJMNDSGNSA-N
MW625.55 g/mol
LogP3.06
Rot. Bonds10

About [3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 44815821) has the molecular formula C29H30F3NO11 and a molecular weight of 625.55 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID44815821
Molecular FormulaC29H30F3NO11
Molecular Weight625.55 g/mol
Exact Mass625.18
IUPAC Name[3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2c(F)c(F)cc(C(=O)N[C@H](C)c3ccccc3)c2F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H30F3NO11/c1-13(18-9-7-6-8-10-18)33-28(38)19-11-20(30)23(32)25(22(19)31)44-29-27(42-17(5)37)26(41-16(4)36)24(40-15(3)35)21(43-29)12-39-14(2)34/h6-11,13,21,24,26-27,29H,12H2,1-5H3,(H,33,38)/t13-,21?,24?,26?,27?,29?/m1/s1
InChIKeyIFNHVNWCRXAZSE-FJMNDSGNSA-N
XLogP3.06
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.55
LogP ≤ 53.06
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-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate (CID 44815821) is [3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2c(F)c(F)cc(C(=O)N[C@H](C)c3ccccc3)c2F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is IFNHVNWCRXAZSE-FJMNDSGNSA-N. The full InChI is InChI=1S/C29H30F3NO11/c1-13(18-9-7-6-8-10-18)33-28(38)19-11-20(30)23(32)25(22(19)31)44-29-27(42-17(5)37)26(41-16(4)36)24(40-15(3)35)21(43-29)12-39-14(2)34/h6-11,13,21,24,26-27,29H,12H2,1-5H3,(H,33,38)/t13-,21?,24?,26?,27?,29?/m1/s1.
What are the key properties of [3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 625.55 g/mol, XLogP of 3.06, 10 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-[2,3,6-trifluoro-5-[[(1R)-1-phenylethyl]carbamoyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 44815821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).