tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane

C31H52O5Si — CID 11180140

IUPACtert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane
SMILESCOc1ccc(CO[C@H]2CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC[C@@]2(C)CCC3(C2)OCCO3)cc1
InChIInChI=1S/C31H52O5Si/c1-28(2,3)37(7,8)36-27-11-9-10-26(33-22-24-12-14-25(32-6)15-13-24)30(27,5)18-16-29(4)17-19-31(23-29)34-20-21-35-31/h12-15,26-27H,9-11,16-23H2,1-8H3/t26-,27-,29-,30-/m0/s1
InChIKeyVNYGMBHMUFSZET-ZHTHUIBPSA-N
MW532.84 g/mol
LogP7.87
Rot. Bonds9

About tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane

tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane (PubChem CID 11180140) has the molecular formula C31H52O5Si and a molecular weight of 532.84 g/mol. Its IUPAC name is tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane
PubChem CID11180140
Molecular FormulaC31H52O5Si
Molecular Weight532.84 g/mol
Exact Mass532.36
IUPAC Nametert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane
SMILESCOc1ccc(CO[C@H]2CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC[C@@]2(C)CCC3(C2)OCCO3)cc1
InChIInChI=1S/C31H52O5Si/c1-28(2,3)37(7,8)36-27-11-9-10-26(33-22-24-12-14-25(32-6)15-13-24)30(27,5)18-16-29(4)17-19-31(23-29)34-20-21-35-31/h12-15,26-27H,9-11,16-23H2,1-8H3/t26-,27-,29-,30-/m0/s1
InChIKeyVNYGMBHMUFSZET-ZHTHUIBPSA-N
XLogP7.87
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.84
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol
CID 11598179
(3aR,4R,5R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,7,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]dioxol-6-one
CID 11648370
(1R,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-1-methyl-4,7-dioxatricyclo[6.2.1.02,6]undec-2(6)-en-5-ol
CID 11351371
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885
[(1R,2S,5R)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]methanol
CID 10789658
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
2-[(4-methoxyphenyl)methoxy]oxolane
CID 10899818
(4S,7S,8S,9S,13Z)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 177405121
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
(1R,2S,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[(4-methoxyphenyl)methoxy]cyclobutan-1-ol
CID 11233859
(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one
CID 67817959
[(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate
CID 11285500

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane (CID 11180140) is tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane is COc1ccc(CO[C@H]2CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC[C@@]2(C)CCC3(C2)OCCO3)cc1.
What is the InChIKey of tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane?
The InChIKey is VNYGMBHMUFSZET-ZHTHUIBPSA-N. The full InChI is InChI=1S/C31H52O5Si/c1-28(2,3)37(7,8)36-27-11-9-10-26(33-22-24-12-14-25(32-6)15-13-24)30(27,5)18-16-29(4)17-19-31(23-29)34-20-21-35-31/h12-15,26-27H,9-11,16-23H2,1-8H3/t26-,27-,29-,30-/m0/s1.
What are the key properties of tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane?
tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane has a molecular weight of 532.84 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 11180140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).