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

C46H56FNO8 — CID 58123175

IUPACtert-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
SMILESCC/C=C/[C@@H](F)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C46H56FNO8/c1-5-6-27-38(47)39(48-45(49)56-46(2,3)4)32-54-44-43(53-31-37-25-17-10-18-26-37)42(52-30-36-23-15-9-16-24-36)41(51-29-35-21-13-8-14-22-35)40(55-44)33-50-28-34-19-11-7-12-20-34/h6-27,38-44H,5,28-33H2,1-4H3,(H,48,49)/b27-6+/t38-,39+,40?,41+,42?,43-,44-/m1/s1
InChIKeyKETNROQDDPMAMC-DAXIRMJWSA-N
MW769.95 g/mol
LogP8.90
Rot. Bonds20

About 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

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 (PubChem CID 58123175) has the molecular formula C46H56FNO8 and a molecular weight of 769.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58123175
Molecular FormulaC46H56FNO8
Molecular Weight769.95 g/mol
Exact Mass769.40
IUPAC Nametert-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
SMILESCC/C=C/[C@@H](F)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C46H56FNO8/c1-5-6-27-38(47)39(48-45(49)56-46(2,3)4)32-54-44-43(53-31-37-25-17-10-18-26-37)42(52-30-36-23-15-9-16-24-36)41(51-29-35-21-13-8-14-22-35)40(55-44)33-50-28-34-19-11-7-12-20-34/h6-27,38-44H,5,28-33H2,1-4H3,(H,48,49)/b27-6+/t38-,39+,40?,41+,42?,43-,44-/m1/s1
InChIKeyKETNROQDDPMAMC-DAXIRMJWSA-N
XLogP8.90
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.95
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
6-Epipurpurosamine B
CID 127266
Galactose, 2-acetamido-2-deoxy-1,3,4,6-tetrabenzyl-
CID 314448
N-[5-fluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 14017623
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
2,2,2-trifluoro-N-[1-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl]acetamide
CID 134831714
[(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 134856809
N-[(2S,4R,5R,6R)-5-fluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 134934033
benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
CID 134920344
2-(benzyloxycarbonylamino)ethyl 3,4,6-tri-O-acetyl-2-benzyloxycarbonylamino-2-deoxy-beta-d-glucopyranoside
CID 11707114
tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate
CID 11845711

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C/[C@@H](F)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is KETNROQDDPMAMC-DAXIRMJWSA-N. The full InChI is InChI=1S/C46H56FNO8/c1-5-6-27-38(47)39(48-45(49)56-46(2,3)4)32-54-44-43(53-31-37-25-17-10-18-26-37)42(52-30-36-23-15-9-16-24-36)41(51-29-35-21-13-8-14-22-35)40(55-44)33-50-28-34-19-11-7-12-20-34/h6-27,38-44H,5,28-33H2,1-4H3,(H,48,49)/b27-6+/t38-,39+,40?,41+,42?,43-,44-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 769.95 g/mol, XLogP of 8.90, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58123175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).