N-[(1R)-1-[(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-trifluoroacetamide

C21H26F3NO6 — CID 134831716

IUPACN-[(1R)-1-[(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-trifluoroacetamide
SMILESC=C[C@@H](NC(=O)C(F)(F)F)[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H26F3NO6/c1-5-13(25-19(26)21(22,23)24)14-15-16(31-20(2,3)30-15)17(18(27-4)29-14)28-11-12-9-7-6-8-10-12/h5-10,13-18H,1,11H2,2-4H3,(H,25,26)/t13-,14-,15+,16+,17-,18+/m1/s1
InChIKeyVZLHFQNUKHCXMB-LMMHAMTPSA-N
MW445.43 g/mol
LogP2.70
Rot. Bonds7

About N-[(1R)-1-[(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-trifluoroacetamide

N-[(1R)-1-[(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-trifluoroacetamide (PubChem CID 134831716) has the molecular formula C21H26F3NO6 and a molecular weight of 445.43 g/mol. Its IUPAC name is N-[(1R)-1-[(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-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(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-trifluoroacetamide
PubChem CID134831716
Molecular FormulaC21H26F3NO6
Molecular Weight445.43 g/mol
Exact Mass445.17
IUPAC NameN-[(1R)-1-[(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-trifluoroacetamide
SMILESC=C[C@@H](NC(=O)C(F)(F)F)[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H26F3NO6/c1-5-13(25-19(26)21(22,23)24)14-15-16(31-20(2,3)30-15)17(18(27-4)29-14)28-11-12-9-7-6-8-10-12/h5-10,13-18H,1,11H2,2-4H3,(H,25,26)/t13-,14-,15+,16+,17-,18+/m1/s1
InChIKeyVZLHFQNUKHCXMB-LMMHAMTPSA-N
XLogP2.70
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[(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-trifluoroacetamide with MolForge

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Related Compounds

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CID 2801971
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benzyl N-acetyl-alpha-D-galactosaminide
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Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
2-Acetamido-4,6-o-benzylidene-2-deoxy-D-glucopyranose
CID 15612534
D-Glucofuranose,5-O-benzylidene-6-deoxy-6-(2-hydroxyethylamino)-1,2-O-isopropylidene-
CID 234219
4,5-Bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-YL (2E)-3-phenylprop-2-enoate
CID 16271085
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273
N-(5-Amino-2-benzyloxy-4-hydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)-acetamide
CID 44341501
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CID 389365

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(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-trifluoroacetamide?
The IUPAC name of N-[(1R)-1-[(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-trifluoroacetamide (CID 134831716) is N-[(1R)-1-[(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-trifluoroacetamide.
What is the SMILES notation for N-[(1R)-1-[(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-trifluoroacetamide?
The canonical SMILES for N-[(1R)-1-[(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-trifluoroacetamide is C=C[C@@H](NC(=O)C(F)(F)F)[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of N-[(1R)-1-[(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-trifluoroacetamide?
The InChIKey is VZLHFQNUKHCXMB-LMMHAMTPSA-N. The full InChI is InChI=1S/C21H26F3NO6/c1-5-13(25-19(26)21(22,23)24)14-15-16(31-20(2,3)30-15)17(18(27-4)29-14)28-11-12-9-7-6-8-10-12/h5-10,13-18H,1,11H2,2-4H3,(H,25,26)/t13-,14-,15+,16+,17-,18+/m1/s1.
What are the key properties of N-[(1R)-1-[(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-trifluoroacetamide?
N-[(1R)-1-[(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-trifluoroacetamide has a molecular weight of 445.43 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(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-trifluoroacetamide is sourced from PubChem (CID 134831716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).