[(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate

C59H78O11Si — CID 146166167

IUPAC[(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate
SMILESC/C=C\C[C@@H]1O[C@@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2C[C@H]1OC(=O)C[C@H]1O[C@H]2C[C@@H](OCc3ccccc3)[C@H](CCOCc3ccccc3)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C59H78O11Si/c1-7-8-29-46-50(34-53-51(65-46)33-49(64-40-45-27-19-12-20-28-45)57(68-53)41-62-38-43-23-15-10-16-24-43)69-58(60)36-55-56(70-71(5,6)59(2,3)4)35-54-52(67-55)32-48(63-39-44-25-17-11-18-26-44)47(66-54)30-31-61-37-42-21-13-9-14-22-42/h7-28,46-57H,29-41H2,1-6H3/b8-7-/t46-,47-,48+,49-,50+,51+,52-,53-,54+,55+,56-,57+/m0/s1
InChIKeyOPLLAABEUWJJPO-SXZQULLLSA-N
MW991.35 g/mol
LogP11.27
Rot. Bonds22

About [(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate

[(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate (PubChem CID 146166167) has the molecular formula C59H78O11Si and a molecular weight of 991.35 g/mol. Its IUPAC name is [(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate.

Molecular Properties

Compound Name[(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate
PubChem CID146166167
Molecular FormulaC59H78O11Si
Molecular Weight991.35 g/mol
Exact Mass990.53
IUPAC Name[(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate
SMILESC/C=C\C[C@@H]1O[C@@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2C[C@H]1OC(=O)C[C@H]1O[C@H]2C[C@@H](OCc3ccccc3)[C@H](CCOCc3ccccc3)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C59H78O11Si/c1-7-8-29-46-50(34-53-51(65-46)33-49(64-40-45-27-19-12-20-28-45)57(68-53)41-62-38-43-23-15-10-16-24-43)69-58(60)36-55-56(70-71(5,6)59(2,3)4)35-54-52(67-55)32-48(63-39-44-25-17-11-18-26-44)47(66-54)30-31-61-37-42-21-13-9-14-22-42/h7-28,46-57H,29-41H2,1-6H3/b8-7-/t46-,47-,48+,49-,50+,51+,52-,53-,54+,55+,56-,57+/m0/s1
InChIKeyOPLLAABEUWJJPO-SXZQULLLSA-N
XLogP11.27
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.35
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate?
The IUPAC name of [(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate (CID 146166167) is [(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate.
What is the SMILES notation for [(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate?
The canonical SMILES for [(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate is C/C=C\C[C@@H]1O[C@@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2C[C@H]1OC(=O)C[C@H]1O[C@H]2C[C@@H](OCc3ccccc3)[C@H](CCOCc3ccccc3)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate?
The InChIKey is OPLLAABEUWJJPO-SXZQULLLSA-N. The full InChI is InChI=1S/C59H78O11Si/c1-7-8-29-46-50(34-53-51(65-46)33-49(64-40-45-27-19-12-20-28-45)57(68-53)41-62-38-43-23-15-10-16-24-43)69-58(60)36-55-56(70-71(5,6)59(2,3)4)35-54-52(67-55)32-48(63-39-44-25-17-11-18-26-44)47(66-54)30-31-61-37-42-21-13-9-14-22-42/h7-28,46-57H,29-41H2,1-6H3/b8-7-/t46-,47-,48+,49-,50+,51+,52-,53-,54+,55+,56-,57+/m0/s1.
What are the key properties of [(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate?
[(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate has a molecular weight of 991.35 g/mol, XLogP of 11.27, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-but-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl] 2-[(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetate is sourced from PubChem (CID 146166167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).