[(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane

C25H34N2O3Si — CID 135018815

IUPAC[(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1=NN[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H34N2O3Si/c1-18-22-23(30-25(5,6)29-22)21(27-26-18)17-28-31(24(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-23,27H,17H2,1-6H3/t21-,22+,23-/m0/s1
InChIKeyHISHKECVJOXPAK-ZRBLBEILSA-N
MW438.64 g/mol
LogP3.43
Rot. Bonds5

About [(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 135018815) has the molecular formula C25H34N2O3Si and a molecular weight of 438.64 g/mol. Its IUPAC name is [(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID135018815
Molecular FormulaC25H34N2O3Si
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name[(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1=NN[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H34N2O3Si/c1-18-22-23(30-25(5,6)29-22)21(27-26-18)17-28-31(24(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-23,27H,17H2,1-6H3/t21-,22+,23-/m0/s1
InChIKeyHISHKECVJOXPAK-ZRBLBEILSA-N
XLogP3.43
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 101488762
(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 101444428
(3aS,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 11259272
[(3aR,6R,6aR)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 135012265
[(3aS,6R,7R,7aR)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methoxy-tert-butyl-diphenylsilane
CID 11261102
(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-ol
CID 73056658
6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 15674842
(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
(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
(3aR,6S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 24767460
(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane (CID 135018815) is [(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane is CC1=NN[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is HISHKECVJOXPAK-ZRBLBEILSA-N. The full InChI is InChI=1S/C25H34N2O3Si/c1-18-22-23(30-25(5,6)29-22)21(27-26-18)17-28-31(24(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-23,27H,17H2,1-6H3/t21-,22+,23-/m0/s1.
What are the key properties of [(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane?
[(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 438.64 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aS)-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]pyridazin-7-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 135018815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).