(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;(2S)-2-[(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]propanal

C36H68O8Si2 — CID 158498589

IUPAC(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;(2S)-2-[(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]propanal
SMILESC=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](C=O)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1C
InChIInChI=1S/2C18H34O4Si/c1-12-9-14-15(21-16(12)13(2)10-19)11-20-23(22-14,17(3,4)5)18(6,7)8;1-9-12(2)16-13(19)10-14-15(21-16)11-20-23(22-14,17(3,4)5)18(6,7)8/h10,12-16H,9,11H2,1-8H3;9,12-16,19H,1,10-11H2,2-8H3/t12-,13+,14+,15+,16+;12-,13+,14-,15-,16+/m01/s1
InChIKeyHJPHFNNROAXOOI-BAJYYIILSA-N
MW685.10 g/mol
LogP7.86
Rot. Bonds4

About (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;(2S)-2-[(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]propanal

(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;(2S)-2-[(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]propanal (PubChem CID 158498589) has the molecular formula C36H68O8Si2 and a molecular weight of 685.10 g/mol. Its IUPAC name is (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;(2S)-2-[(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]propanal.

Molecular Properties

Compound Name(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;(2S)-2-[(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]propanal
PubChem CID158498589
Molecular FormulaC36H68O8Si2
Molecular Weight685.10 g/mol
Exact Mass684.45
IUPAC Name(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;(2S)-2-[(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]propanal
SMILESC=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](C=O)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1C
InChIInChI=1S/2C18H34O4Si/c1-12-9-14-15(21-16(12)13(2)10-19)11-20-23(22-14,17(3,4)5)18(6,7)8;1-9-12(2)16-13(19)10-14-15(21-16)11-20-23(22-14,17(3,4)5)18(6,7)8/h10,12-16H,9,11H2,1-8H3;9,12-16,19H,1,10-11H2,2-8H3/t12-,13+,14+,15+,16+;12-,13+,14-,15-,16+/m01/s1
InChIKeyHJPHFNNROAXOOI-BAJYYIILSA-N
XLogP7.86
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.10
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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;(2S)-2-[(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]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;(2S)-2-[(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]propanal?
The IUPAC name of (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;(2S)-2-[(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]propanal (CID 158498589) is (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;(2S)-2-[(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]propanal.
What is the SMILES notation for (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;(2S)-2-[(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]propanal?
The canonical SMILES for (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;(2S)-2-[(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]propanal is 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](C=O)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1C.
What is the InChIKey of (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;(2S)-2-[(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]propanal?
The InChIKey is HJPHFNNROAXOOI-BAJYYIILSA-N. The full InChI is InChI=1S/2C18H34O4Si/c1-12-9-14-15(21-16(12)13(2)10-19)11-20-23(22-14,17(3,4)5)18(6,7)8;1-9-12(2)16-13(19)10-14-15(21-16)11-20-23(22-14,17(3,4)5)18(6,7)8/h10,12-16H,9,11H2,1-8H3;9,12-16,19H,1,10-11H2,2-8H3/t12-,13+,14+,15+,16+;12-,13+,14-,15-,16+/m01/s1.
What are the key properties of (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;(2S)-2-[(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]propanal?
(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;(2S)-2-[(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]propanal has a molecular weight of 685.10 g/mol, XLogP of 7.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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;(2S)-2-[(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]propanal is sourced from PubChem (CID 158498589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).