(4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one

C17H32O4Si — CID 122394120

IUPAC(4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one
SMILES[2H]C([2H])([2H])C[C@@H]1O[C@@]2(C)CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2CC1=O
InChIInChI=1S/C17H32O4Si/c1-9-13-12(18)10-14-17(8,20-13)11-19-22(21-14,15(2,3)4)16(5,6)7/h13-14H,9-11H2,1-8H3/t13-,14+,17-/m0/s1/i1D3
InChIKeySKRGCDSPCHYXHL-OSZFJFIMSA-N
MW331.54 g/mol
LogP3.97
Rot. Bonds2

About (4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one

(4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one (PubChem CID 122394120) has the molecular formula C17H32O4Si and a molecular weight of 331.54 g/mol. Its IUPAC name is (4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one.

Molecular Properties

Compound Name(4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one
PubChem CID122394120
Molecular FormulaC17H32O4Si
Molecular Weight331.54 g/mol
Exact Mass331.23
IUPAC Name(4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one
SMILES[2H]C([2H])([2H])C[C@@H]1O[C@@]2(C)CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2CC1=O
InChIInChI=1S/C17H32O4Si/c1-9-13-12(18)10-14-17(8,20-13)11-19-22(21-14,15(2,3)4)16(5,6)7/h13-14H,9-11H2,1-8H3/t13-,14+,17-/m0/s1/i1D3
InChIKeySKRGCDSPCHYXHL-OSZFJFIMSA-N
XLogP3.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one with MolForge

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Related Compounds

(2R,3R,6S)-6-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 23253062
(2R,3R,6S)-6-butan-2-yl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 23253064
(2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
CID 134955103
(3S)-3-[(4aR,6R,7S,8aR)-2,2-ditert-butyl-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one
CID 161968206
(2R,4aR,8aS)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
CID 11200374

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one?
The IUPAC name of (4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one (CID 122394120) is (4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one.
What is the SMILES notation for (4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one?
The canonical SMILES for (4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one is [2H]C([2H])([2H])C[C@@H]1O[C@@]2(C)CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2CC1=O.
What is the InChIKey of (4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one?
The InChIKey is SKRGCDSPCHYXHL-OSZFJFIMSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-9-13-12(18)10-14-17(8,20-13)11-19-22(21-14,15(2,3)4)16(5,6)7/h13-14H,9-11H2,1-8H3/t13-,14+,17-/m0/s1/i1D3.
What are the key properties of (4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one?
(4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one has a molecular weight of 331.54 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one is sourced from PubChem (CID 122394120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).