tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate

C28H44FNO5 — CID 58123231

IUPACtert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate
SMILESCC/C=C/[C@@H](F)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H44FNO5/c1-8-9-15-23(29)24(30-27(31)35-28(5,6)7)17-33-26-21(4)19(2)20(3)25(34-26)18-32-16-22-13-11-10-12-14-22/h9-15,19-21,23-26H,8,16-18H2,1-7H3,(H,30,31)/b15-9+/t19-,20+,21?,23+,24-,25?,26+/m0/s1
InChIKeyXGDGCWFRELPPHB-PQQDPFKASA-N
MW493.66 g/mol
LogP6.05
Rot. Bonds11

About tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate

tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate (PubChem CID 58123231) has the molecular formula C28H44FNO5 and a molecular weight of 493.66 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate
PubChem CID58123231
Molecular FormulaC28H44FNO5
Molecular Weight493.66 g/mol
Exact Mass493.32
IUPAC Nametert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate
SMILESCC/C=C/[C@@H](F)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H44FNO5/c1-8-9-15-23(29)24(30-27(31)35-28(5,6)7)17-33-26-21(4)19(2)20(3)25(34-26)18-32-16-22-13-11-10-12-14-22/h9-15,19-21,23-26H,8,16-18H2,1-7H3,(H,30,31)/b15-9+/t19-,20+,21?,23+,24-,25?,26+/m0/s1
InChIKeyXGDGCWFRELPPHB-PQQDPFKASA-N
XLogP6.05
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
Bn-FucNAc
CID 156582324
6-Epipurpurosamine B
CID 127266
alpha-D-Glucopyranoside, methyl 2-deoxy-2-(((phenylmethoxy)carbonyl)amino)-, 3,4,6-triacetate
CID 13474538
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]carbamate
CID 56954329
[(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
CID 135019044
[(3S,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 68397198
benzyl (2S,3R)-3-[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 10698379
benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 10769477
tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate
CID 58123175
N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide
CID 58123196
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]carbamate
CID 58123226

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate (CID 58123231) is tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate is CC/C=C/[C@@H](F)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate?
The InChIKey is XGDGCWFRELPPHB-PQQDPFKASA-N. The full InChI is InChI=1S/C28H44FNO5/c1-8-9-15-23(29)24(30-27(31)35-28(5,6)7)17-33-26-21(4)19(2)20(3)25(34-26)18-32-16-22-13-11-10-12-14-22/h9-15,19-21,23-26H,8,16-18H2,1-7H3,(H,30,31)/b15-9+/t19-,20+,21?,23+,24-,25?,26+/m0/s1.
What are the key properties of tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate has a molecular weight of 493.66 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate is sourced from PubChem (CID 58123231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).