tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate

C44H52FNO7 — CID 66930863

IUPACtert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate
SMILESC=C[C@@H](F)[C@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H52FNO7/c1-5-36(45)37(46-43(47)53-44(2,3)4)26-38-40(49-28-33-20-12-7-13-21-33)42(51-30-35-24-16-9-17-25-35)41(50-29-34-22-14-8-15-23-34)39(52-38)31-48-27-32-18-10-6-11-19-32/h5-25,36-42H,1,26-31H2,2-4H3,(H,46,47)/t36-,37+,38-,39-,40+,41+,42-/m1/s1
InChIKeyYNPIJAHHBXUXIF-ZFSNVANDSA-N
MW725.90 g/mol
LogP8.53
Rot. Bonds18

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

tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate (PubChem CID 66930863) has the molecular formula C44H52FNO7 and a molecular weight of 725.90 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate
PubChem CID66930863
Molecular FormulaC44H52FNO7
Molecular Weight725.90 g/mol
Exact Mass725.37
IUPAC Nametert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate
SMILESC=C[C@@H](F)[C@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H52FNO7/c1-5-36(45)37(46-43(47)53-44(2,3)4)26-38-40(49-28-33-20-12-7-13-21-33)42(51-30-35-24-16-9-17-25-35)41(50-29-34-22-14-8-15-23-34)39(52-38)31-48-27-32-18-10-6-11-19-32/h5-25,36-42H,1,26-31H2,2-4H3,(H,46,47)/t36-,37+,38-,39-,40+,41+,42-/m1/s1
InChIKeyYNPIJAHHBXUXIF-ZFSNVANDSA-N
XLogP8.53
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate (CID 66930863) is tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate is C=C[C@@H](F)[C@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate?
The InChIKey is YNPIJAHHBXUXIF-ZFSNVANDSA-N. The full InChI is InChI=1S/C44H52FNO7/c1-5-36(45)37(46-43(47)53-44(2,3)4)26-38-40(49-28-33-20-12-7-13-21-33)42(51-30-35-24-16-9-17-25-35)41(50-29-34-22-14-8-15-23-34)39(52-38)31-48-27-32-18-10-6-11-19-32/h5-25,36-42H,1,26-31H2,2-4H3,(H,46,47)/t36-,37+,38-,39-,40+,41+,42-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate has a molecular weight of 725.90 g/mol, XLogP of 8.53, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate is sourced from PubChem (CID 66930863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).