[(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate

C55H83ClO14Si2 — CID 101401967

IUPAC[(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate
SMILESCOC1(C)O[C@H]2[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OC(=O)CCl)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H](OCC[Si](C)(C)C)[C@@H]2OC1(C)OC
InChIInChI=1S/C55H83ClO14Si2/c1-37(2)72(38(3)4,39(5)6)64-36-44-47(49-51(52(65-44)61-29-30-71(11,12)13)70-55(8,59-10)54(7,58-9)69-49)68-53-50(67-45(57)31-56)48(63-34-42-27-21-16-22-28-42)46(62-33-41-25-19-15-20-26-41)43(66-53)35-60-32-40-23-17-14-18-24-40/h14-28,37-39,43-44,46-53H,29-36H2,1-13H3/t43-,44-,46-,47+,48+,49+,50+,51-,52-,53-,54?,55?/m1/s1
InChIKeyNPMJKXJFVHGUQL-WRHNMWQHSA-N
MW1059.88 g/mol
LogP10.42
Rot. Bonds26

About [(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate

[(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate (PubChem CID 101401967) has the molecular formula C55H83ClO14Si2 and a molecular weight of 1059.88 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate
PubChem CID101401967
Molecular FormulaC55H83ClO14Si2
Molecular Weight1059.88 g/mol
Exact Mass1058.50
IUPAC Name[(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate
SMILESCOC1(C)O[C@H]2[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OC(=O)CCl)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H](OCC[Si](C)(C)C)[C@@H]2OC1(C)OC
InChIInChI=1S/C55H83ClO14Si2/c1-37(2)72(38(3)4,39(5)6)64-36-44-47(49-51(52(65-44)61-29-30-71(11,12)13)70-55(8,59-10)54(7,58-9)69-49)68-53-50(67-45(57)31-56)48(63-34-42-27-21-16-22-28-42)46(62-33-41-25-19-15-20-26-41)43(66-53)35-60-32-40-23-17-14-18-24-40/h14-28,37-39,43-44,46-53H,29-36H2,1-13H3/t43-,44-,46-,47+,48+,49+,50+,51-,52-,53-,54?,55?/m1/s1
InChIKeyNPMJKXJFVHGUQL-WRHNMWQHSA-N
XLogP10.42
TPSA137.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.88
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate (CID 101401967) is [(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate is COC1(C)O[C@H]2[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OC(=O)CCl)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H](OCC[Si](C)(C)C)[C@@H]2OC1(C)OC.
What is the InChIKey of [(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate?
The InChIKey is NPMJKXJFVHGUQL-WRHNMWQHSA-N. The full InChI is InChI=1S/C55H83ClO14Si2/c1-37(2)72(38(3)4,39(5)6)64-36-44-47(49-51(52(65-44)61-29-30-71(11,12)13)70-55(8,59-10)54(7,58-9)69-49)68-53-50(67-45(57)31-56)48(63-34-42-27-21-16-22-28-42)46(62-33-41-25-19-15-20-26-41)43(66-53)35-60-32-40-23-17-14-18-24-40/h14-28,37-39,43-44,46-53H,29-36H2,1-13H3/t43-,44-,46-,47+,48+,49+,50+,51-,52-,53-,54?,55?/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate?
[(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate has a molecular weight of 1059.88 g/mol, XLogP of 10.42, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-2-[[(4aR,5R,7R,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-(2-trimethylsilylethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate is sourced from PubChem (CID 101401967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).