1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone

C27H32F3NO5Si — CID 101251521

IUPAC1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone
SMILESCC1(C)O[C@H]2O[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CN(C(=O)C(F)(F)F)[C@H]3[C@H]2O1
InChIInChI=1S/C27H32F3NO5Si/c1-24(2,3)37(18-12-8-6-9-13-18,19-14-10-7-11-15-19)33-17-26-16-31(23(32)27(28,29)30)21(26)20-22(36-26)35-25(4,5)34-20/h6-15,20-22H,16-17H2,1-5H3/t20-,21+,22+,26-/m1/s1
InChIKeyDUBILGDUFXEMPQ-FYBXHKAZSA-N
MW535.64 g/mol
LogP3.58
Rot. Bonds5

About 1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone

1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone (PubChem CID 101251521) has the molecular formula C27H32F3NO5Si and a molecular weight of 535.64 g/mol. Its IUPAC name is 1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone
PubChem CID101251521
Molecular FormulaC27H32F3NO5Si
Molecular Weight535.64 g/mol
Exact Mass535.20
IUPAC Name1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone
SMILESCC1(C)O[C@H]2O[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CN(C(=O)C(F)(F)F)[C@H]3[C@H]2O1
InChIInChI=1S/C27H32F3NO5Si/c1-24(2,3)37(18-12-8-6-9-13-18,19-14-10-7-11-15-19)33-17-26-16-31(23(32)27(28,29)30)21(26)20-22(36-26)35-25(4,5)34-20/h6-15,20-22H,16-17H2,1-5H3/t20-,21+,22+,26-/m1/s1
InChIKeyDUBILGDUFXEMPQ-FYBXHKAZSA-N
XLogP3.58
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 59638497
(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 59751308
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl acetate
CID 123880109
[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(2-methylprop-2-enyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 59483252
[(3aR,5R,6S,6aR)-2,2,5-trimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 140673781
(3aS,5S,6R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10960947
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
(3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid
CID 15343718
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate
CID 175984773
(3aR,5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carbaldehyde
CID 140772714
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone (CID 101251521) is 1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone is CC1(C)O[C@H]2O[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CN(C(=O)C(F)(F)F)[C@H]3[C@H]2O1.
What is the InChIKey of 1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is DUBILGDUFXEMPQ-FYBXHKAZSA-N. The full InChI is InChI=1S/C27H32F3NO5Si/c1-24(2,3)37(18-12-8-6-9-13-18,19-14-10-7-11-15-19)33-17-26-16-31(23(32)27(28,29)30)21(26)20-22(36-26)35-25(4,5)34-20/h6-15,20-22H,16-17H2,1-5H3/t20-,21+,22+,26-/m1/s1.
What are the key properties of 1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone?
1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 535.64 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 101251521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).