(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

C21H40O8Si — CID 11048613

IUPAC(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
SMILESCO[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H]1O[C@H]2[C@H](OCO[C@H]2C(=O)O)[C@@H](OC)C1(C)C
InChIInChI=1S/C21H40O8Si/c1-20(2,3)30(8,9)28-11-13(24-6)10-14-21(4,5)18(25-7)16-15(29-14)17(19(22)23)27-12-26-16/h13-18H,10-12H2,1-9H3,(H,22,23)/t13-,14+,15-,16-,17+,18+/m0/s1
InChIKeyFTBOPYYUBOWITF-YPLQCARHSA-N
MW448.63 g/mol
LogP3.05
Rot. Bonds8

About (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

(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 (PubChem CID 11048613) has the molecular formula C21H40O8Si and a molecular weight of 448.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11048613
Molecular FormulaC21H40O8Si
Molecular Weight448.63 g/mol
Exact Mass448.25
IUPAC Name(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
SMILESCO[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H]1O[C@H]2[C@H](OCO[C@H]2C(=O)O)[C@@H](OC)C1(C)C
InChIInChI=1S/C21H40O8Si/c1-20(2,3)30(8,9)28-11-13(24-6)10-14-21(4,5)18(25-7)16-15(29-14)17(19(22)23)27-12-26-16/h13-18H,10-12H2,1-9H3,(H,22,23)/t13-,14+,15-,16-,17+,18+/m0/s1
InChIKeyFTBOPYYUBOWITF-YPLQCARHSA-N
XLogP3.05
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 177497997
(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis(trimethylsilyloxy)propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-trimethylsilyloxyacetamide
CID 177466535
[(2R,3R,4S,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-4-methoxy-5,5-dimethyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10523583
[(2R,3R,4S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyl-3-triethylsilyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11027385
(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-one
CID 11672982
5-[tert-butyl(dimethyl)silyl]oxy-4-methoxypentane-2,3-dione
CID 121003661
4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
CID 101232396
N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide
CID 78074212
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
methyl (4S,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14559197
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoic acid
CID 87766399
(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
CID 10904185

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H]1O[C@H]2[C@H](OCO[C@H]2C(=O)O)[C@@H](OC)C1(C)C.
What is the InChIKey of (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?
The InChIKey is FTBOPYYUBOWITF-YPLQCARHSA-N. The full InChI is InChI=1S/C21H40O8Si/c1-20(2,3)30(8,9)28-11-13(24-6)10-14-21(4,5)18(25-7)16-15(29-14)17(19(22)23)27-12-26-16/h13-18H,10-12H2,1-9H3,(H,22,23)/t13-,14+,15-,16-,17+,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.63 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11048613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).