[(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane

C45H64O4Si2 — CID 102212441

IUPAC[(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane
SMILESC=C1[C@@H]2[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](CCOCc3ccc(OC)cc3)C(C)=C[C@@H]2CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H64O4Si2/c1-33-30-36-24-27-42(49-51(45(6,7)8,38-18-14-12-15-19-38)39-20-16-13-17-21-39)34(2)43(36)41(32-48-50(10,11)44(3,4)5)40(33)28-29-47-31-35-22-25-37(46-9)26-23-35/h12-23,25-26,30,36,40-43H,2,24,27-29,31-32H2,1,3-11H3/t36-,40+,41+,42+,43-/m0/s1
InChIKeyDPQFTLBFKGWXCO-JMUWPVGUSA-N
MW725.18 g/mol
LogP10.34
Rot. Bonds13

About [(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane

[(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 102212441) has the molecular formula C45H64O4Si2 and a molecular weight of 725.18 g/mol. Its IUPAC name is [(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane
PubChem CID102212441
Molecular FormulaC45H64O4Si2
Molecular Weight725.18 g/mol
Exact Mass724.43
IUPAC Name[(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane
SMILESC=C1[C@@H]2[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](CCOCc3ccc(OC)cc3)C(C)=C[C@@H]2CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H64O4Si2/c1-33-30-36-24-27-42(49-51(45(6,7)8,38-18-14-12-15-19-38)39-20-16-13-17-21-39)34(2)43(36)41(32-48-50(10,11)44(3,4)5)40(33)28-29-47-31-35-22-25-37(46-9)26-23-35/h12-23,25-26,30,36,40-43H,2,24,27-29,31-32H2,1,3-11H3/t36-,40+,41+,42+,43-/m0/s1
InChIKeyDPQFTLBFKGWXCO-JMUWPVGUSA-N
XLogP10.34
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.18
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212
(1R,2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclobutan-1-ol
CID 25257173
(3R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-methylpentan-2-one
CID 11179358
[(1R,3R,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-2-methylidenecyclopentyl] formate
CID 56655331
[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
tert-butyl-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]methoxy]-diphenylsilane
CID 102242282
[(1R,2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2-phenylmethoxyethyl)cyclopentyl] acetate
CID 11800366
tert-butyl-[2-[(6R)-4-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]ethoxy]-diphenylsilane
CID 101170902
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxymethoxy]-2-methylpent-1-en-3-one
CID 11734175
3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol
CID 10996272
tert-butyl (4R)-4-[(2R,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[(2R,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 52916326
(1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
CID 11274421

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane (CID 102212441) is [(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane is C=C1[C@@H]2[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](CCOCc3ccc(OC)cc3)C(C)=C[C@@H]2CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane?
The InChIKey is DPQFTLBFKGWXCO-JMUWPVGUSA-N. The full InChI is InChI=1S/C45H64O4Si2/c1-33-30-36-24-27-42(49-51(45(6,7)8,38-18-14-12-15-19-38)39-20-16-13-17-21-39)34(2)43(36)41(32-48-50(10,11)44(3,4)5)40(33)28-29-47-31-35-22-25-37(46-9)26-23-35/h12-23,25-26,30,36,40-43H,2,24,27-29,31-32H2,1,3-11H3/t36-,40+,41+,42+,43-/m0/s1.
What are the key properties of [(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane?
[(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 725.18 g/mol, XLogP of 10.34, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,7S,8R,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 102212441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).