(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol

C19H36O4Si — CID 155625799

IUPAC(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol
SMILESC=C[C@H](C)[C@]1(C)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H36O4Si/c1-10-13(2)19(9)16(20)11-14-15(22-19)12-21-24(23-14,17(3,4)5)18(6,7)8/h10,13-16,20H,1,11-12H2,2-9H3/t13-,14+,15+,16-,19-/m0/s1
InChIKeyFHWJBUGETRBDAK-RGQDEETRSA-N
MW356.58 g/mol
LogP4.17
Rot. Bonds2

About (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol

(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol (PubChem CID 155625799) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol.

Molecular Properties

Compound Name(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol
PubChem CID155625799
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Name(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol
SMILESC=C[C@H](C)[C@]1(C)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H36O4Si/c1-10-13(2)19(9)16(20)11-14-15(22-19)12-21-24(23-14,17(3,4)5)18(6,7)8/h10,13-16,20H,1,11-12H2,2-9H3/t13-,14+,15+,16-,19-/m0/s1
InChIKeyFHWJBUGETRBDAK-RGQDEETRSA-N
XLogP4.17
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol with MolForge

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Related Compounds

1-[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]cyclohexan-1-ol
CID 134951152
(1R,2S)-1-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol
CID 57641041
(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-6-prop-2-enyloxan-3-ol
CID 59566085
(1R,2S)-1-[(2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2S)-1-hydroxybut-3-en-2-yl]-2-methyloxolan-2-yl]-2-methylpropane-1,3-diol
CID 91038249
[(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane
CID 140857075
(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-ol
CID 140857076
(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
CID 140857084
[(4aR,6S,7S,8aR)-6-[(2R)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]oxy-triethylsilane
CID 147530787
(4aR,6S,8aR)-6-[(2R)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
CID 149171807
(4aR,6S,7S,8aR)-6-[(2R)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
CID 158498590
(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
CID 159132034
(4aR,6R,7S,8aR)-6-[(2R)-but-3-en-2-yl]-2,2-ditert-butyl-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasiline
CID 159465366

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The IUPAC name of (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol (CID 155625799) is (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol.
What is the SMILES notation for (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The canonical SMILES for (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol is C=C[C@H](C)[C@]1(C)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.
What is the InChIKey of (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The InChIKey is FHWJBUGETRBDAK-RGQDEETRSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-10-13(2)19(9)16(20)11-14-15(22-19)12-21-24(23-14,17(3,4)5)18(6,7)8/h10,13-16,20H,1,11-12H2,2-9H3/t13-,14+,15+,16-,19-/m0/s1.
What are the key properties of (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol?
(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol has a molecular weight of 356.58 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-6-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-ol is sourced from PubChem (CID 155625799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).