[(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate

C33H32F2O7Si — CID 11146456

IUPAC[(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate
SMILESCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccc3ccccc3c2)[C@@H]1O[Si](C)(C)c1ccc(F)c(F)c1
InChIInChI=1S/C33H32F2O7Si/c1-37-33-30(42-43(2,3)24-15-16-25(34)26(35)18-24)29(40-31(36)23-14-13-20-9-7-8-12-22(20)17-23)28-27(39-33)19-38-32(41-28)21-10-5-4-6-11-21/h4-18,27-30,32-33H,19H2,1-3H3/t27-,28-,29+,30+,32-,33-/m1/s1
InChIKeyIQLYNVQFUXYFBO-BJYCJBPFSA-N
MW606.69 g/mol
LogP5.63
Rot. Bonds7

About [(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate

[(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate (PubChem CID 11146456) has the molecular formula C33H32F2O7Si and a molecular weight of 606.69 g/mol. Its IUPAC name is [(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate
PubChem CID11146456
Molecular FormulaC33H32F2O7Si
Molecular Weight606.69 g/mol
Exact Mass606.19
IUPAC Name[(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate
SMILESCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccc3ccccc3c2)[C@@H]1O[Si](C)(C)c1ccc(F)c(F)c1
InChIInChI=1S/C33H32F2O7Si/c1-37-33-30(42-43(2,3)24-15-16-25(34)26(35)18-24)29(40-31(36)23-14-13-20-9-7-8-12-22(20)17-23)28-27(39-33)19-38-32(41-28)21-10-5-4-6-11-21/h4-18,27-30,32-33H,19H2,1-3H3/t27-,28-,29+,30+,32-,33-/m1/s1
InChIKeyIQLYNVQFUXYFBO-BJYCJBPFSA-N
XLogP5.63
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate?
The IUPAC name of [(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate (CID 11146456) is [(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate?
The canonical SMILES for [(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate is CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccc3ccccc3c2)[C@@H]1O[Si](C)(C)c1ccc(F)c(F)c1.
What is the InChIKey of [(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate?
The InChIKey is IQLYNVQFUXYFBO-BJYCJBPFSA-N. The full InChI is InChI=1S/C33H32F2O7Si/c1-37-33-30(42-43(2,3)24-15-16-25(34)26(35)18-24)29(40-31(36)23-14-13-20-9-7-8-12-22(20)17-23)28-27(39-33)19-38-32(41-28)21-10-5-4-6-11-21/h4-18,27-30,32-33H,19H2,1-3H3/t27-,28-,29+,30+,32-,33-/m1/s1.
What are the key properties of [(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate?
[(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate has a molecular weight of 606.69 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 11146456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).