[(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane

C22H35NO5Si — CID 72736500

IUPAC[(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Cc1ccccc1)N(O[Si](C)(C)C)[C@H]2[C@@H]1COC(C)(C)O1
InChIInChI=1S/C22H35NO5Si/c1-21(2)24-14-17(25-21)18-20-19(26-22(3,4)27-20)16(23(18)28-29(5,6)7)13-15-11-9-8-10-12-15/h8-12,16-20H,13-14H2,1-7H3/t16-,17+,18+,19-,20+/m1/s1
InChIKeyKHJVQFRRCZQLMM-CXQPBAHBSA-N
MW421.61 g/mol
LogP3.72
Rot. Bonds5

About [(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane

[(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane (PubChem CID 72736500) has the molecular formula C22H35NO5Si and a molecular weight of 421.61 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane
PubChem CID72736500
Molecular FormulaC22H35NO5Si
Molecular Weight421.61 g/mol
Exact Mass421.23
IUPAC Name[(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Cc1ccccc1)N(O[Si](C)(C)C)[C@H]2[C@@H]1COC(C)(C)O1
InChIInChI=1S/C22H35NO5Si/c1-21(2)24-14-17(25-21)18-20-19(26-22(3,4)27-20)16(23(18)28-29(5,6)7)13-15-11-9-8-10-12-15/h8-12,16-20H,13-14H2,1-7H3/t16-,17+,18+,19-,20+/m1/s1
InChIKeyKHJVQFRRCZQLMM-CXQPBAHBSA-N
XLogP3.72
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane with MolForge

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Related Compounds

(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 10861032
[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11419876
N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1-phenyl-3-trimethylsilylprop-2-ynyl)hydroxylamine
CID 134883828
N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 135062661
tert-butyl-[2-[(1S,2S,6R,10S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethoxy]-diphenylsilane
CID 11081133
N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1R)-1-phenyl-3-trimethylsilylprop-2-ynyl]hydroxylamine
CID 11282630
[(3S,5R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11385729
(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-N-[(1S)-1-phenylbut-3-enyl]-N-trimethylsilyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine
CID 21582113
[(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane
CID 53494613
(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 72736494
(3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 102228592

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane?
The IUPAC name of [(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane (CID 72736500) is [(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane.
What is the SMILES notation for [(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane?
The canonical SMILES for [(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Cc1ccccc1)N(O[Si](C)(C)C)[C@H]2[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane?
The InChIKey is KHJVQFRRCZQLMM-CXQPBAHBSA-N. The full InChI is InChI=1S/C22H35NO5Si/c1-21(2)24-14-17(25-21)18-20-19(26-22(3,4)27-20)16(23(18)28-29(5,6)7)13-15-11-9-8-10-12-15/h8-12,16-20H,13-14H2,1-7H3/t16-,17+,18+,19-,20+/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane?
[(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane has a molecular weight of 421.61 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]oxy-trimethylsilane is sourced from PubChem (CID 72736500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).