[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate

C26H32Cl3NO5Si — CID 11753441

IUPAC[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C26H32Cl3NO5Si/c1-24(2,3)36(17-12-8-6-9-13-17,18-14-10-7-11-15-18)31-16-19-20-21(35-25(4,5)34-20)22(32-19)33-23(30)26(27,28)29/h6-15,19-22,30H,16H2,1-5H3/b30-23+/t19-,20-,21-,22+/m1/s1
InChIKeyNMVUKJOOEPOVPI-JFKLAXQQSA-N
MW572.99 g/mol
LogP5.17
Rot. Bonds6

About [(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate

[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate (PubChem CID 11753441) has the molecular formula C26H32Cl3NO5Si and a molecular weight of 572.99 g/mol. Its IUPAC name is [(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
PubChem CID11753441
Molecular FormulaC26H32Cl3NO5Si
Molecular Weight572.99 g/mol
Exact Mass571.11
IUPAC Name[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C26H32Cl3NO5Si/c1-24(2,3)36(17-12-8-6-9-13-17,18-14-10-7-11-15-18)31-16-19-20-21(35-25(4,5)34-20)22(32-19)33-23(30)26(27,28)29/h6-15,19-22,30H,16H2,1-5H3/b30-23+/t19-,20-,21-,22+/m1/s1
InChIKeyNMVUKJOOEPOVPI-JFKLAXQQSA-N
XLogP5.17
TPSA70.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.99
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

[(3aR,5R,6S,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 10939705
TBDPS(-6)Gal2Ac3Ac4Ac(a)-O-C(NH)CCl3
CID 11456707
TBDPS(-6)Hex2Ac3Ac4Ac-O-C(NH)CCl3
CID 72968881
[(3aR,5R)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 134845229
[(5R,6S,6aS)-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 134991983
[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenyl-silane
CID 72707693
[(5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 162472526
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-diphenylsilane
CID 173074856
[1-[[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropan-2-yl]-diphenylsilane
CID 173637429
TBDPS(-4)Asc(a)-O-C(NH)CCl3
CID 173903872
[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 10070290
TBDPS(-6)Glc2Ac3Ac4Ac(a)-O-C(NH)CCl3
CID 10952563

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate (CID 11753441) is [(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12)C(Cl)(Cl)Cl.
What is the InChIKey of [(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate?
The InChIKey is NMVUKJOOEPOVPI-JFKLAXQQSA-N. The full InChI is InChI=1S/C26H32Cl3NO5Si/c1-24(2,3)36(17-12-8-6-9-13-17,18-14-10-7-11-15-18)31-16-19-20-21(35-25(4,5)34-20)22(32-19)33-23(30)26(27,28)29/h6-15,19-22,30H,16H2,1-5H3/b30-23+/t19-,20-,21-,22+/m1/s1.
What are the key properties of [(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate?
[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate has a molecular weight of 572.99 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11753441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).