N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide

C27H34F3NO5Si — CID 170982746

IUPACN-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](NC(=O)C(F)(F)F)CO[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34F3NO5Si/c1-25(2,3)37(18-12-8-6-9-13-18,19-14-10-7-11-15-19)34-17-21-23-22(35-26(4,5)36-23)20(16-33-21)31-24(32)27(28,29)30/h6-15,20-23H,16-17H2,1-5H3,(H,31,32)/t20-,21-,22-,23+/m1/s1
InChIKeyJXWAJYQJVYEOJG-ODAXIHTASA-N
MW537.65 g/mol
LogP3.53
Rot. Bonds6

About N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide

N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide (PubChem CID 170982746) has the molecular formula C27H34F3NO5Si and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
PubChem CID170982746
Molecular FormulaC27H34F3NO5Si
Molecular Weight537.65 g/mol
Exact Mass537.22
IUPAC NameN-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](NC(=O)C(F)(F)F)CO[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34F3NO5Si/c1-25(2,3)37(18-12-8-6-9-13-18,19-14-10-7-11-15-19)34-17-21-23-22(35-26(4,5)36-23)20(16-33-21)31-24(32)27(28,29)30/h6-15,20-23H,16-17H2,1-5H3,(H,31,32)/t20-,21-,22-,23+/m1/s1
InChIKeyJXWAJYQJVYEOJG-ODAXIHTASA-N
XLogP3.53
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide (CID 170982746) is N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide is CC1(C)O[C@@H]2[C@H](O1)[C@H](NC(=O)C(F)(F)F)CO[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JXWAJYQJVYEOJG-ODAXIHTASA-N. The full InChI is InChI=1S/C27H34F3NO5Si/c1-25(2,3)37(18-12-8-6-9-13-18,19-14-10-7-11-15-19)34-17-21-23-22(35-26(4,5)36-23)20(16-33-21)31-24(32)27(28,29)30/h6-15,20-23H,16-17H2,1-5H3,(H,31,32)/t20-,21-,22-,23+/m1/s1.
What are the key properties of N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide?
N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide has a molecular weight of 537.65 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170982746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).