methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate

C22H42O8Si — CID 11070615

IUPACmethyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate
SMILESCOC(=O)[C@H]1OCO[C@H]2[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)OC)C(C)(C)[C@@H]2OC
InChIInChI=1S/C22H42O8Si/c1-21(2,3)31(9,10)29-12-14(24-6)11-15-22(4,5)19(25-7)17-16(30-15)18(20(23)26-8)28-13-27-17/h14-19H,11-13H2,1-10H3/t14-,15+,16-,17-,18-,19+/m0/s1
InChIKeyXHGKESPTJUPCKA-CABLIKTCSA-N
MW462.66 g/mol
LogP3.14
Rot. Bonds8

About methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate

methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate (PubChem CID 11070615) has the molecular formula C22H42O8Si and a molecular weight of 462.66 g/mol. Its IUPAC name is methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate
PubChem CID11070615
Molecular FormulaC22H42O8Si
Molecular Weight462.66 g/mol
Exact Mass462.26
IUPAC Namemethyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate
SMILESCOC(=O)[C@H]1OCO[C@H]2[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)OC)C(C)(C)[C@@H]2OC
InChIInChI=1S/C22H42O8Si/c1-21(2,3)31(9,10)29-12-14(24-6)11-15-22(4,5)19(25-7)17-16(30-15)18(20(23)26-8)28-13-27-17/h14-19H,11-13H2,1-10H3/t14-,15+,16-,17-,18-,19+/m0/s1
InChIKeyXHGKESPTJUPCKA-CABLIKTCSA-N
XLogP3.14
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate with MolForge

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Related Compounds

methyl 2-[(2R,4S,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate
CID 24862450
methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate
CID 25170448
[(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate
CID 134882617
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 (2S,3R)-4-[(2S,4R,5R)-6-[(3S)-3-hydroxy-2-methyl-5-oxopentan-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 145861219
methyl (2R,3S)-4-[(2R,4S,5S)-6-[(3R)-3-hydroxy-2-methyl-5-oxopentan-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 145861223
(4R,4aR,6R,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one
CID 10502767
(1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde
CID 10907512
(1S,3R,6S,7R,9S,12R,14S,17S,19R)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-15-one
CID 10930223
(1S,3R,6S,7R,9S,12R,14R,17S,19R)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-15-one
CID 11039470
(4R,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylic acid
CID 11048613
(4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylic acid
CID 11059392

Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate?
The IUPAC name of methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate (CID 11070615) is methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate.
What is the SMILES notation for methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate?
The canonical SMILES for methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate is COC(=O)[C@H]1OCO[C@H]2[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)OC)C(C)(C)[C@@H]2OC.
What is the InChIKey of methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate?
The InChIKey is XHGKESPTJUPCKA-CABLIKTCSA-N. The full InChI is InChI=1S/C22H42O8Si/c1-21(2,3)31(9,10)29-12-14(24-6)11-15-22(4,5)19(25-7)17-16(30-15)18(20(23)26-8)28-13-27-17/h14-19H,11-13H2,1-10H3/t14-,15+,16-,17-,18-,19+/m0/s1.
What are the key properties of methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate?
methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate has a molecular weight of 462.66 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate is sourced from PubChem (CID 11070615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).