methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate

C35H50O7Si — CID 11966508

IUPACmethyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@]1(C)O[C@H]2[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H50O7Si/c1-34(2,3)43(6,7)42-31-22-30-33(41-35(31,4)20-14-19-32(36)37-5)29(39-24-27-17-12-9-13-18-27)21-28(40-30)25-38-23-26-15-10-8-11-16-26/h8-19,28-31,33H,20-25H2,1-7H3/b19-14+/t28-,29-,30+,31-,33-,35+/m0/s1
InChIKeyHWCZIFHPBBYJMI-HFRRHPCQSA-N
MW610.86 g/mol
LogP7.00
Rot. Bonds12

About methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate

methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate (PubChem CID 11966508) has the molecular formula C35H50O7Si and a molecular weight of 610.86 g/mol. Its IUPAC name is methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate
PubChem CID11966508
Molecular FormulaC35H50O7Si
Molecular Weight610.86 g/mol
Exact Mass610.33
IUPAC Namemethyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@]1(C)O[C@H]2[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H50O7Si/c1-34(2,3)43(6,7)42-31-22-30-33(41-35(31,4)20-14-19-32(36)37-5)29(39-24-27-17-12-9-13-18-27)21-28(40-30)25-38-23-26-15-10-8-11-16-26/h8-19,28-31,33H,20-25H2,1-7H3/b19-14+/t28-,29-,30+,31-,33-,35+/m0/s1
InChIKeyHWCZIFHPBBYJMI-HFRRHPCQSA-N
XLogP7.00
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate with MolForge

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Related Compounds

tert-butyl-dimethyl-[[(2S,4R,5S)-4-phenylmethoxy-5-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]oxolan-2-yl]methoxy]silane
CID 102251588
tert-butyl-dimethyl-[[(1S,3R,5R,6S)-1-methyl-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]silane
CID 11382951
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
tert-butyl-dimethyl-[(2R,3R,5R)-2-[(E)-pent-2-enyl]-5-(phenylmethoxymethyl)oxolan-3-yl]oxysilane
CID 53350176
methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
CID 15605791
(2S,3S,4S,6S)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11037694
methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]but-2-enoate
CID 11296545
[(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate
CID 101161640
methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate
CID 10628442
(1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 10955968
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate (CID 11966508) is methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate is COC(=O)/C=C/C[C@@]1(C)O[C@H]2[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate?
The InChIKey is HWCZIFHPBBYJMI-HFRRHPCQSA-N. The full InChI is InChI=1S/C35H50O7Si/c1-34(2,3)43(6,7)42-31-22-30-33(41-35(31,4)20-14-19-32(36)37-5)29(39-24-27-17-12-9-13-18-27)21-28(40-30)25-38-23-26-15-10-8-11-16-26/h8-19,28-31,33H,20-25H2,1-7H3/b19-14+/t28-,29-,30+,31-,33-,35+/m0/s1.
What are the key properties of methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate?
methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate has a molecular weight of 610.86 g/mol, XLogP of 7.00, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate is sourced from PubChem (CID 11966508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).