[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate

C22H42O8Si — CID 10950644

IUPAC[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate
SMILESCO[C@@H]1[C@H]2OCO[C@H](COC(C)=O)[C@H]2O[C@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C22H42O8Si/c1-14(23)26-12-16-18-19(28-13-27-16)20(25-7)22(5,6)17(30-18)10-15(24)11-29-31(8,9)21(2,3)4/h15-20,24H,10-13H2,1-9H3/t15-,16+,17+,18+,19-,20+/m0/s1
InChIKeyMRQJVKFWMDZCGW-GPBSYSOESA-N
MW462.66 g/mol
LogP2.87
Rot. Bonds8

About [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate

[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate (PubChem CID 10950644) has the molecular formula C22H42O8Si and a molecular weight of 462.66 g/mol. Its IUPAC name is [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate
PubChem CID10950644
Molecular FormulaC22H42O8Si
Molecular Weight462.66 g/mol
Exact Mass462.26
IUPAC Name[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate
SMILESCO[C@@H]1[C@H]2OCO[C@H](COC(C)=O)[C@H]2O[C@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C22H42O8Si/c1-14(23)26-12-16-18-19(28-13-27-16)20(25-7)22(5,6)17(30-18)10-15(24)11-29-31(8,9)21(2,3)4/h15-20,24H,10-13H2,1-9H3/t15-,16+,17+,18+,19-,20+/m0/s1
InChIKeyMRQJVKFWMDZCGW-GPBSYSOESA-N
XLogP2.87
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate?
The IUPAC name of [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate (CID 10950644) is [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate.
What is the SMILES notation for [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate?
The canonical SMILES for [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate is CO[C@@H]1[C@H]2OCO[C@H](COC(C)=O)[C@H]2O[C@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate?
The InChIKey is MRQJVKFWMDZCGW-GPBSYSOESA-N. The full InChI is InChI=1S/C22H42O8Si/c1-14(23)26-12-16-18-19(28-13-27-16)20(25-7)22(5,6)17(30-18)10-15(24)11-29-31(8,9)21(2,3)4/h15-20,24H,10-13H2,1-9H3/t15-,16+,17+,18+,19-,20+/m0/s1.
What are the key properties of [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate?
[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate has a molecular weight of 462.66 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl acetate is sourced from PubChem (CID 10950644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).