tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane

C37H56O6Si — CID 51356796

IUPACtert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane
SMILESCOc1ccc(CO[C@H](C[C@@H]2CCC=C(C(C)(C)/C=C/CO[Si](C)(C)C(C)(C)C)O2)[C@@H](C)OCOCc2ccccc2)cc1
InChIInChI=1S/C37H56O6Si/c1-29(41-28-39-26-30-15-11-10-12-16-30)34(40-27-31-19-21-32(38-7)22-20-31)25-33-17-13-18-35(43-33)37(5,6)23-14-24-42-44(8,9)36(2,3)4/h10-12,14-16,18-23,29,33-34H,13,17,24-28H2,1-9H3/b23-14+/t29-,33+,34-/m1/s1
InChIKeyBRDJNFRWDWSJTG-AHDMPEKDSA-N
MW624.94 g/mol
LogP9.22
Rot. Bonds17

About tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane

tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane (PubChem CID 51356796) has the molecular formula C37H56O6Si and a molecular weight of 624.94 g/mol. Its IUPAC name is tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane
PubChem CID51356796
Molecular FormulaC37H56O6Si
Molecular Weight624.94 g/mol
Exact Mass624.38
IUPAC Nametert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane
SMILESCOc1ccc(CO[C@H](C[C@@H]2CCC=C(C(C)(C)/C=C/CO[Si](C)(C)C(C)(C)C)O2)[C@@H](C)OCOCc2ccccc2)cc1
InChIInChI=1S/C37H56O6Si/c1-29(41-28-39-26-30-15-11-10-12-16-30)34(40-27-31-19-21-32(38-7)22-20-31)25-33-17-13-18-35(43-33)37(5,6)23-14-24-42-44(8,9)36(2,3)4/h10-12,14-16,18-23,29,33-34H,13,17,24-28H2,1-9H3/b23-14+/t29-,33+,34-/m1/s1
InChIKeyBRDJNFRWDWSJTG-AHDMPEKDSA-N
XLogP9.22
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.94
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Verimol H
CID 85266197
Verimol C
CID 85187741
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 166628308
2,2-Bis(4-methoxyphenyl)-1,3-dioxolane
CID 118323133
[(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol
CID 10370973
(2S,3R,4R,5R,6R)-4-heptoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylpropyl)-2-phenylmethoxyoxan-3-ol
CID 44385838
(2R,4aR,6S,7R,8S,8aR)-8-heptoxy-2-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 44385975
(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-2-(2-methylprop-1-enyl)-5,6-bis(phenylmethoxy)oxane
CID 44386031
(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-2-(2-methylpropyl)-5,6-bis(phenylmethoxy)oxane
CID 44386306
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-(4-methoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 44408897
Tert-butyl-[4-(1,3-dioxan-2-yl)-2-methoxyphenoxy]-dimethylsilane
CID 11404571
[2-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]-5-tri(propan-2-yl)silyloxyphenoxy]-tri(propan-2-yl)silane
CID 134831708

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane (CID 51356796) is tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane is COc1ccc(CO[C@H](C[C@@H]2CCC=C(C(C)(C)/C=C/CO[Si](C)(C)C(C)(C)C)O2)[C@@H](C)OCOCc2ccccc2)cc1.
What is the InChIKey of tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane?
The InChIKey is BRDJNFRWDWSJTG-AHDMPEKDSA-N. The full InChI is InChI=1S/C37H56O6Si/c1-29(41-28-39-26-30-15-11-10-12-16-30)34(40-27-31-19-21-32(38-7)22-20-31)25-33-17-13-18-35(43-33)37(5,6)23-14-24-42-44(8,9)36(2,3)4/h10-12,14-16,18-23,29,33-34H,13,17,24-28H2,1-9H3/b23-14+/t29-,33+,34-/m1/s1.
What are the key properties of tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane?
tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane has a molecular weight of 624.94 g/mol, XLogP of 9.22, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane is sourced from PubChem (CID 51356796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).