(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid

C19H36O6Si — CID 158001175

IUPAC(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid
SMILESCO[C@H]1C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1[C@@H](C)CC(=O)O
InChIInChI=1S/C19H36O6Si/c1-12(9-16(20)21)17-14(22-8)10-13-15(24-17)11-23-26(25-13,18(2,3)4)19(5,6)7/h12-15,17H,9-11H2,1-8H3,(H,20,21)/t12-,13+,14-,15?,17-/m0/s1
InChIKeyFDTGYOJGCGAMGW-JAAYERJMSA-N
MW388.58 g/mol
LogP3.73
Rot. Bonds4

About (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid

(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid (PubChem CID 158001175) has the molecular formula C19H36O6Si and a molecular weight of 388.58 g/mol. Its IUPAC name is (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid
PubChem CID158001175
Molecular FormulaC19H36O6Si
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid
SMILESCO[C@H]1C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1[C@@H](C)CC(=O)O
InChIInChI=1S/C19H36O6Si/c1-12(9-16(20)21)17-14(22-8)10-13-15(24-17)11-23-26(25-13,18(2,3)4)19(5,6)7/h12-15,17H,9-11H2,1-8H3,(H,20,21)/t12-,13+,14-,15?,17-/m0/s1
InChIKeyFDTGYOJGCGAMGW-JAAYERJMSA-N
XLogP3.73
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid with MolForge

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Related Compounds

[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate
CID 11711622
(8-Acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl) 4-hydroxyoctanoate
CID 73069984
3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid
CID 154468398
(1S,2R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 101242532
methyl (3R)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383532
methyl (3S)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383533
methyl (3R)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 101383534
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841387
methyl 2-[(6R,8R,8aR)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-methoxy-3-methylcyclopropane-1-carboxylate
CID 134974030
methyl (3S)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 135001185
methyl (1R,3S,4S,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954308
ethyl (1R,3S,4S,5R,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954316

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid?
The IUPAC name of (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid (CID 158001175) is (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid?
The canonical SMILES for (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid is CO[C@H]1C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1[C@@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid?
The InChIKey is FDTGYOJGCGAMGW-JAAYERJMSA-N. The full InChI is InChI=1S/C19H36O6Si/c1-12(9-16(20)21)17-14(22-8)10-13-15(24-17)11-23-26(25-13,18(2,3)4)19(5,6)7/h12-15,17H,9-11H2,1-8H3,(H,20,21)/t12-,13+,14-,15?,17-/m0/s1.
What are the key properties of (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid?
(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid has a molecular weight of 388.58 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid is sourced from PubChem (CID 158001175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).