[(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C35H48O9Si — CID 10919312

IUPAC[(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCOC(=O)[C@H](CC1CCCCC1)O[C@H]1[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](OCC[Si](C)(C)C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H48O9Si/c1-38-33(37)27(22-24-14-8-5-9-15-24)41-30-29-28(23-40-34(44-29)26-18-12-7-13-19-26)42-35(39-20-21-45(2,3)4)31(30)43-32(36)25-16-10-6-11-17-25/h6-7,10-13,16-19,24,27-31,34-35H,5,8-9,14-15,20-23H2,1-4H3/t27-,28+,29-,30-,31+,34-,35+/m0/s1
InChIKeyHHHABSGVHICJTC-AOSFYSAWSA-N
MW640.85 g/mol
LogP6.30
Rot. Bonds12

About [(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 10919312) has the molecular formula C35H48O9Si and a molecular weight of 640.85 g/mol. Its IUPAC name is [(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

Compound Name[(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
PubChem CID10919312
Molecular FormulaC35H48O9Si
Molecular Weight640.85 g/mol
Exact Mass640.31
IUPAC Name[(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCOC(=O)[C@H](CC1CCCCC1)O[C@H]1[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](OCC[Si](C)(C)C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H48O9Si/c1-38-33(37)27(22-24-14-8-5-9-15-24)41-30-29-28(23-40-34(44-29)26-18-12-7-13-19-26)42-35(39-20-21-45(2,3)4)31(30)43-32(36)25-16-10-6-11-17-25/h6-7,10-13,16-19,24,27-31,34-35H,5,8-9,14-15,20-23H2,1-4H3/t27-,28+,29-,30-,31+,34-,35+/m0/s1
InChIKeyHHHABSGVHICJTC-AOSFYSAWSA-N
XLogP6.30
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate with MolForge

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Related Compounds

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CID 118714547
[(2S,3R,4S)-3,4-dibenzoyloxy-2-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,4-dihydro-2H-pyran-6-yl]methyl benzoate
CID 137653957
[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate
CID 137654136
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CID 73350750
1,2,3,4,6-Penta-O-benzoyl-alpha-D-glucopyranose
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methyl 2,3,4,6-tetra-O-benzoyl-alpha-d-galacto-pyranoside
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Methyl 2,3,6-tri-O-benzoyl-4-deoxy-4-fluoro-alpha-D-glucopyranoside
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alpha-d-Arabinose tetrabenzoate
CID 266058
(2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid
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(7-Benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) benzoate
CID 236436

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The IUPAC name of [(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 10919312) is [(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.
What is the SMILES notation for [(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The canonical SMILES for [(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is COC(=O)[C@H](CC1CCCCC1)O[C@H]1[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](OCC[Si](C)(C)C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The InChIKey is HHHABSGVHICJTC-AOSFYSAWSA-N. The full InChI is InChI=1S/C35H48O9Si/c1-38-33(37)27(22-24-14-8-5-9-15-24)41-30-29-28(23-40-34(44-29)26-18-12-7-13-19-26)42-35(39-20-21-45(2,3)4)31(30)43-32(36)25-16-10-6-11-17-25/h6-7,10-13,16-19,24,27-31,34-35H,5,8-9,14-15,20-23H2,1-4H3/t27-,28+,29-,30-,31+,34-,35+/m0/s1.
What are the key properties of [(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
[(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 640.85 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 10919312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).