N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide

C41H45NO6 — CID 50924205

IUPACN-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide
SMILESC=CC[C@]1(CNC(=O)C=C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H45NO6/c1-3-25-41(31-42-37(43)4-2)40(47-29-35-23-15-8-16-24-35)39(46-28-34-21-13-7-14-22-34)38(45-27-33-19-11-6-12-20-33)36(48-41)30-44-26-32-17-9-5-10-18-32/h3-24,36,38-40H,1-2,25-31H2,(H,42,43)/t36-,38-,39+,40-,41-/m1/s1
InChIKeyGXZPRQKJCCJRDX-HXBMFNGISA-N
MW647.81 g/mol
LogP6.98
Rot. Bonds18

About N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide

N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide (PubChem CID 50924205) has the molecular formula C41H45NO6 and a molecular weight of 647.81 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide
PubChem CID50924205
Molecular FormulaC41H45NO6
Molecular Weight647.81 g/mol
Exact Mass647.32
IUPAC NameN-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide
SMILESC=CC[C@]1(CNC(=O)C=C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H45NO6/c1-3-25-41(31-42-37(43)4-2)40(47-29-35-23-15-8-16-24-35)39(46-28-34-21-13-7-14-22-34)38(45-27-33-19-11-6-12-20-33)36(48-41)30-44-26-32-17-9-5-10-18-32/h3-24,36,38-40H,1-2,25-31H2,(H,42,43)/t36-,38-,39+,40-,41-/m1/s1
InChIKeyGXZPRQKJCCJRDX-HXBMFNGISA-N
XLogP6.98
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.81
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide with MolForge

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Related Compounds

(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,2-bis(prop-2-enyl)oxane
CID 11422071
2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid
CID 87530760
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
CID 11273229
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate
CID 23656418
(3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855
methyl (2S)-2-hydroxy-2-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 146028647
methyl (2S)-2-hydroxy-2-[(2S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 91158984
methyl (2S)-2-hydroxy-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 59531307
2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid
CID 10985025
methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 102423413
(2S,3R,4S,5S,6R)-2-ethenyl-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 122227332
ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate
CID 101190988

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide (CID 50924205) is N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide is C=CC[C@]1(CNC(=O)C=C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide?
The InChIKey is GXZPRQKJCCJRDX-HXBMFNGISA-N. The full InChI is InChI=1S/C41H45NO6/c1-3-25-41(31-42-37(43)4-2)40(47-29-35-23-15-8-16-24-35)39(46-28-34-21-13-7-14-22-34)38(45-27-33-19-11-6-12-20-33)36(48-41)30-44-26-32-17-9-5-10-18-32/h3-24,36,38-40H,1-2,25-31H2,(H,42,43)/t36-,38-,39+,40-,41-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide?
N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide has a molecular weight of 647.81 g/mol, XLogP of 6.98, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 50924205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).