(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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane

C36H70O9SSi2 — CID 157432400

IUPAC(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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane
SMILESC.C=C[C@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.C[C@H]1C(=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]21.S
InChIInChI=1S/C18H34O4Si.C17H30O5Si.CH4.H2S/c1-9-12(2)16-13(19)10-14-15(21-16)11-20-23(22-14,17(3,4)5)18(6,7)8;1-10-14-12(21-15(10)18)8-11-13(20-14)9-19-23(22-11,16(2,3)4)17(5,6)7;;/h9,12-16,19H,1,10-11H2,2-8H3;10-14H,8-9H2,1-7H3;1H4;1H2/t12-,13-,14+,15+,16-;10-,11-,12+,13-,14+;;/m01../s1
InChIKeyBQRSRHLZCJUCNX-BIOLTSHRSA-N
MW735.19 g/mol
LogP7.70
Rot. Bonds2

About (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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane

(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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane (PubChem CID 157432400) has the molecular formula C36H70O9SSi2 and a molecular weight of 735.19 g/mol. Its IUPAC name is (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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane.

Molecular Properties

Compound Name(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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane
PubChem CID157432400
Molecular FormulaC36H70O9SSi2
Molecular Weight735.19 g/mol
Exact Mass734.43
IUPAC Name(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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane
SMILESC.C=C[C@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.C[C@H]1C(=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]21.S
InChIInChI=1S/C18H34O4Si.C17H30O5Si.CH4.H2S/c1-9-12(2)16-13(19)10-14-15(21-16)11-20-23(22-14,17(3,4)5)18(6,7)8;1-10-14-12(21-15(10)18)8-11-13(20-14)9-19-23(22-11,16(2,3)4)17(5,6)7;;/h9,12-16,19H,1,10-11H2,2-8H3;10-14H,8-9H2,1-7H3;1H4;1H2/t12-,13-,14+,15+,16-;10-,11-,12+,13-,14+;;/m01../s1
InChIKeyBQRSRHLZCJUCNX-BIOLTSHRSA-N
XLogP7.70
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.19
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane?
The IUPAC name of (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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane (CID 157432400) is (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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane.
What is the SMILES notation for (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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane?
The canonical SMILES for (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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane is C.C=C[C@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.C[C@H]1C(=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]21.S.
What is the InChIKey of (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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane?
The InChIKey is BQRSRHLZCJUCNX-BIOLTSHRSA-N. The full InChI is InChI=1S/C18H34O4Si.C17H30O5Si.CH4.H2S/c1-9-12(2)16-13(19)10-14-15(21-16)11-20-23(22-14,17(3,4)5)18(6,7)8;1-10-14-12(21-15(10)18)8-11-13(20-14)9-19-23(22-11,16(2,3)4)17(5,6)7;;/h9,12-16,19H,1,10-11H2,2-8H3;10-14H,8-9H2,1-7H3;1H4;1H2/t12-,13-,14+,15+,16-;10-,11-,12+,13-,14+;;/m01../s1.
What are the key properties of (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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane?
(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;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane has a molecular weight of 735.19 g/mol, XLogP of 7.70, 2 rotatable bonds, 1 hydrogen bond donors, and 9 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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane;sulfane is sourced from PubChem (CID 157432400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).