[(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate

C36H54O8Si — CID 90109033

IUPAC[(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@H](OCCO[Si](C)(C)C(C)(C)C)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H54O8Si/c1-7-8-9-10-17-22-30(37)43-33-32(39-25-27-18-13-11-14-19-27)31-29(26-40-34(44-31)28-20-15-12-16-21-28)42-35(33)38-23-24-41-45(5,6)36(2,3)4/h11-16,18-21,29,31-35H,7-10,17,22-26H2,1-6H3/t29-,31-,32+,33+,34?,35-/m1/s1
InChIKeyNRLTZFNBWNSVBJ-QCWKHDCMSA-N
MW642.91 g/mol
LogP7.72
Rot. Bonds16

About [(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate

[(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate (PubChem CID 90109033) has the molecular formula C36H54O8Si and a molecular weight of 642.91 g/mol. Its IUPAC name is [(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate.

Molecular Properties

Compound Name[(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate
PubChem CID90109033
Molecular FormulaC36H54O8Si
Molecular Weight642.91 g/mol
Exact Mass642.36
IUPAC Name[(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@H](OCCO[Si](C)(C)C(C)(C)C)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H54O8Si/c1-7-8-9-10-17-22-30(37)43-33-32(39-25-27-18-13-11-14-19-27)31-29(26-40-34(44-31)28-20-15-12-16-21-28)42-35(33)38-23-24-41-45(5,6)36(2,3)4/h11-16,18-21,29,31-35H,7-10,17,22-26H2,1-6H3/t29-,31-,32+,33+,34?,35-/m1/s1
InChIKeyNRLTZFNBWNSVBJ-QCWKHDCMSA-N
XLogP7.72
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.91
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate?
The IUPAC name of [(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate (CID 90109033) is [(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate.
What is the SMILES notation for [(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate?
The canonical SMILES for [(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@H](OCCO[Si](C)(C)C(C)(C)C)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of [(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate?
The InChIKey is NRLTZFNBWNSVBJ-QCWKHDCMSA-N. The full InChI is InChI=1S/C36H54O8Si/c1-7-8-9-10-17-22-30(37)43-33-32(39-25-27-18-13-11-14-19-27)31-29(26-40-34(44-31)28-20-15-12-16-21-28)42-35(33)38-23-24-41-45(5,6)36(2,3)4/h11-16,18-21,29,31-35H,7-10,17,22-26H2,1-6H3/t29-,31-,32+,33+,34?,35-/m1/s1.
What are the key properties of [(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate?
[(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate has a molecular weight of 642.91 g/mol, XLogP of 7.72, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7S,8S,8aR)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate is sourced from PubChem (CID 90109033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).