(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

C18H34O4Si — CID 142514536

IUPAC(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@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/C18H34O4Si/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/h10,12-16H,9,11H2,1-8H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyCXFCCJQGXTVFNA-UYJHQMFVSA-N
MW342.55 g/mol
LogP4.07
Rot. Bonds2

About (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

(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 142514536) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is (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(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 CID142514536
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name(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@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/C18H34O4Si/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/h10,12-16H,9,11H2,1-8H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyCXFCCJQGXTVFNA-UYJHQMFVSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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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Related Compounds

(2S)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]propanal
CID 149542423
2-[(1S,3R,8R,10S,12S,13R,14R)-6,6-ditert-butyl-13,14-dimethyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
CID 159911411
2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
CID 160905324
(4aR,6S,7S,8aR)-6-[(2R)-butan-2-yl]-2,2-ditert-butyl-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasiline;(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 161072362
(3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one
CID 161278313
(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
[(2S,3R,4S,4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-2-(2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
CID 173688445
[(3R,4S,4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-2-(2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
CID 173843973
[(2S,3R,4S,4aS,6R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-2-(2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
CID 173872490
2-[(1S,3R,8R,10S,12S,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
CID 173962076
(2S)-2-[(4aR,6S,8aR)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]propanal
CID 173962091
(2S)-2-[(3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]propanal
CID 11114312

Frequently Asked Questions

What is the IUPAC name of (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 (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 142514536) is (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 (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 (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@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 (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 CXFCCJQGXTVFNA-UYJHQMFVSA-N. The full InChI is InChI=1S/C18H34O4Si/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/h10,12-16H,9,11H2,1-8H3/t12-,13+,14+,15+,16+/m0/s1.
What are the key properties of (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?
(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 342.55 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 142514536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).