[(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate

C32H34F3NO6 — CID 134831713

IUPAC[(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate
SMILES[H]/N=C(/OC/C=C\[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C32H34F3NO6/c1-37-30-29(41-22-25-16-9-4-10-17-25)28(40-21-24-14-7-3-8-15-24)27(39-20-23-12-5-2-6-13-23)26(42-30)18-11-19-38-31(36)32(33,34)35/h2-18,26-30,36H,19-22H2,1H3/b18-11-,36-31+/t26-,27-,28+,29-,30+/m1/s1
InChIKeyNMOKTKXBEVTLKM-NYZIQPEBSA-N
MW585.62 g/mol
LogP6.23
Rot. Bonds13

About [(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate

[(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate (PubChem CID 134831713) has the molecular formula C32H34F3NO6 and a molecular weight of 585.62 g/mol. Its IUPAC name is [(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate.

Molecular Properties

Compound Name[(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate
PubChem CID134831713
Molecular FormulaC32H34F3NO6
Molecular Weight585.62 g/mol
Exact Mass585.23
IUPAC Name[(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate
SMILES[H]/N=C(/OC/C=C\[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C32H34F3NO6/c1-37-30-29(41-22-25-16-9-4-10-17-25)28(40-21-24-14-7-3-8-15-24)27(39-20-23-12-5-2-6-13-23)26(42-30)18-11-19-38-31(36)32(33,34)35/h2-18,26-30,36H,19-22H2,1H3/b18-11-,36-31+/t26-,27-,28+,29-,30+/m1/s1
InChIKeyNMOKTKXBEVTLKM-NYZIQPEBSA-N
XLogP6.23
TPSA79.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2,3,4-tri-O-benzyl-alpha-D-glucopyranoside
CID 11190476
[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate
CID 44533255
5-((2R,3R,4S,5R,6R)-3,4,5-Tris-benzyloxy-6-methoxy-tetrahydro-pyran-2-ylmethoxy)-pentylamine
CID 10325243
((2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-6-methoxytetrahydro-2H-pyran-2-yl)methanol
CID 11419893
(3R,4S,5R,6R)-2-but-2-ynoxy-6-(but-2-ynoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 156017808
(3R,4S,5R,6R)-2-but-2-ynoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 156019846
(3R,4S,5R,6R)-2-but-2-ynoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 156021820
Carbamic acid 3,4,5-tris-benzyloxy-6-benzyloxymethyl-tetrahydro-pyran-2-yl ester
CID 5271660
5-[[(2S,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 9980863
Methyl 2,3,4,6-tetrakis-O-(phenylmethyl)-alpha-D-glucopyranoside
CID 10840491
(2S,3R,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 68654071
[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 156015102

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate?
The IUPAC name of [(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate (CID 134831713) is [(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate.
What is the SMILES notation for [(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate?
The canonical SMILES for [(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate is [H]/N=C(/OC/C=C\[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate?
The InChIKey is NMOKTKXBEVTLKM-NYZIQPEBSA-N. The full InChI is InChI=1S/C32H34F3NO6/c1-37-30-29(41-22-25-16-9-4-10-17-25)28(40-21-24-14-7-3-8-15-24)27(39-20-23-12-5-2-6-13-23)26(42-30)18-11-19-38-31(36)32(33,34)35/h2-18,26-30,36H,19-22H2,1H3/b18-11-,36-31+/t26-,27-,28+,29-,30+/m1/s1.
What are the key properties of [(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate?
[(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate has a molecular weight of 585.62 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate is sourced from PubChem (CID 134831713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).