[(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate

C21H26F3NO6 — CID 134831715

IUPAC[(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-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]2OC(C)(C)O[C@H]21)C(F)(F)F
InChIInChI=1S/C21H26F3NO6/c1-20(2)30-15-14(10-7-11-27-19(25)21(22,23)24)29-18(26-3)17(16(15)31-20)28-12-13-8-5-4-6-9-13/h4-10,14-18,25H,11-12H2,1-3H3/b10-7-,25-19+/t14-,15+,16+,17-,18+/m1/s1
InChIKeyMGHMBHXJSAVESW-SCTXIKAGSA-N
MW445.43 g/mol
LogP3.58
Rot. Bonds7

About [(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate

[(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate (PubChem CID 134831715) has the molecular formula C21H26F3NO6 and a molecular weight of 445.43 g/mol. Its IUPAC name is [(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate.

Molecular Properties

Compound Name[(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate
PubChem CID134831715
Molecular FormulaC21H26F3NO6
Molecular Weight445.43 g/mol
Exact Mass445.17
IUPAC Name[(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-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]2OC(C)(C)O[C@H]21)C(F)(F)F
InChIInChI=1S/C21H26F3NO6/c1-20(2)30-15-14(10-7-11-27-19(25)21(22,23)24)29-18(26-3)17(16(15)31-20)28-12-13-8-5-4-6-9-13/h4-10,14-18,25H,11-12H2,1-3H3/b10-7-,25-19+/t14-,15+,16+,17-,18+/m1/s1
InChIKeyMGHMBHXJSAVESW-SCTXIKAGSA-N
XLogP3.58
TPSA79.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.58
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'}

Analyze [(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate with MolForge

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Related Compounds

(2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 24982849
(3aS,6S,7R,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134406946
(3aS,6R,7R,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134406969
[(1R,2S,6S,9R,11R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 10500409
(3aS,4R,7R,7aS)-7-[(4-fluorophenyl)methoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 177652512
1,6-anhydro-4-O-benzyl-3-deoxy-2-O-methyl-beta-D-ribo-hexopyranose
CID 67930855
4,4-Diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane
CID 16683830
[(E,2S,3R)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate
CID 10760915
(2S,3R,5S,6R)-5-fluoro-2-methoxy-6-methyl-3-phenylmethoxyoxane
CID 15000118
(3aS,5S,7S,7aS)-6,6-difluoro-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 101958480
[(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
(3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 134833759

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate?
The IUPAC name of [(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate (CID 134831715) is [(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate.
What is the SMILES notation for [(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate?
The canonical SMILES for [(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-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]2OC(C)(C)O[C@H]21)C(F)(F)F.
What is the InChIKey of [(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate?
The InChIKey is MGHMBHXJSAVESW-SCTXIKAGSA-N. The full InChI is InChI=1S/C21H26F3NO6/c1-20(2)30-15-14(10-7-11-27-19(25)21(22,23)24)29-18(26-3)17(16(15)31-20)28-12-13-8-5-4-6-9-13/h4-10,14-18,25H,11-12H2,1-3H3/b10-7-,25-19+/t14-,15+,16+,17-,18+/m1/s1.
What are the key properties of [(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate?
[(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate has a molecular weight of 445.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate is sourced from PubChem (CID 134831715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).