N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide

C35H52F3NO6Si2 — CID 177474340

IUPACN-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)O[C@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C35H52F3NO6Si2/c1-23(2)42-30-27(39-31(40)35(36,37)38)29(28-26(43-30)22-41-47(45-28,33(6,7)8)34(9,10)11)44-46(32(3,4)5,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,23,26-30H,22H2,1-11H3,(H,39,40)/t26-,27-,28+,29-,30+/m1/s1
InChIKeyRTTZYCALVKIIHT-RLXMVLCYSA-N
MW695.97 g/mol
LogP6.59
Rot. Bonds7

About N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide

N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide (PubChem CID 177474340) has the molecular formula C35H52F3NO6Si2 and a molecular weight of 695.97 g/mol. Its IUPAC name is N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide
PubChem CID177474340
Molecular FormulaC35H52F3NO6Si2
Molecular Weight695.97 g/mol
Exact Mass695.33
IUPAC NameN-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)O[C@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C35H52F3NO6Si2/c1-23(2)42-30-27(39-31(40)35(36,37)38)29(28-26(43-30)22-41-47(45-28,33(6,7)8)34(9,10)11)44-46(32(3,4)5,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,23,26-30H,22H2,1-11H3,(H,39,40)/t26-,27-,28+,29-,30+/m1/s1
InChIKeyRTTZYCALVKIIHT-RLXMVLCYSA-N
XLogP6.59
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.97
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate
CID 11787938
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
TBDPS(-3)[TBDPS(-6)]Galf2NAc5Ac(b)-O-TBDPS
CID 11491561
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate
CID 102443180
N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(3,5-difluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
CID 10653190
N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(4-fluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
CID 10747860
TfaNH(-2d)[TBDPS(-6)]a-Glc1Me
CID 101248139
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate
CID 101271150
N-[(3R,4R,5S,6R)-2-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101271151
N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
CID 101704239
N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
CID 102223976
TfaNH(-2d)[TMS(-3)][TMS(-4)][TMS(-6)]Glc(b)-O-TBDPS
CID 102223977

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide (CID 177474340) is N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide is CC(C)O[C@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide?
The InChIKey is RTTZYCALVKIIHT-RLXMVLCYSA-N. The full InChI is InChI=1S/C35H52F3NO6Si2/c1-23(2)42-30-27(39-31(40)35(36,37)38)29(28-26(43-30)22-41-47(45-28,33(6,7)8)34(9,10)11)44-46(32(3,4)5,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,23,26-30H,22H2,1-11H3,(H,39,40)/t26-,27-,28+,29-,30+/m1/s1.
What are the key properties of N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide?
N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide has a molecular weight of 695.97 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 177474340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).