[(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane

C35H58O5Si — CID 10940921

IUPAC[(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane
SMILESCOc1ccc(COC[C@@H](C)[C@@H]2CC3(C[C@H]4[C@@H]2C=C(C)C[C@H]4[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)OCCO3)cc1
InChIInChI=1S/C35H58O5Si/c1-24(2)33(23-40-41(9,10)34(5,6)7)30-18-25(3)17-29-31(19-35(20-32(29)30)38-15-16-39-35)26(4)21-37-22-27-11-13-28(36-8)14-12-27/h11-14,17,24,26,29-33H,15-16,18-23H2,1-10H3/t26-,29-,30-,31+,32+,33-/m1/s1
InChIKeyGLYPKVWFYBERBW-FZZLJWDSSA-N
MW586.93 g/mol
LogP8.49
Rot. Bonds11

About [(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane

[(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane (PubChem CID 10940921) has the molecular formula C35H58O5Si and a molecular weight of 586.93 g/mol. Its IUPAC name is [(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane
PubChem CID10940921
Molecular FormulaC35H58O5Si
Molecular Weight586.93 g/mol
Exact Mass586.41
IUPAC Name[(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane
SMILESCOc1ccc(COC[C@@H](C)[C@@H]2CC3(C[C@H]4[C@@H]2C=C(C)C[C@H]4[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)OCCO3)cc1
InChIInChI=1S/C35H58O5Si/c1-24(2)33(23-40-41(9,10)34(5,6)7)30-18-25(3)17-29-31(19-35(20-32(29)30)38-15-16-39-35)26(4)21-37-22-27-11-13-28(36-8)14-12-27/h11-14,17,24,26,29-33H,15-16,18-23H2,1-10H3/t26-,29-,30-,31+,32+,33-/m1/s1
InChIKeyGLYPKVWFYBERBW-FZZLJWDSSA-N
XLogP8.49
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.93
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane with MolForge

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Related Compounds

(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 11307849
(1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 10984931
(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol
CID 11295813
(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 11478665
(2R)-2-[(1R,4aS,5R,8aR)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-7-oxo-2,4a,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylbutanoic acid
CID 11487561
[(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate
CID 11181582
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
(1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one
CID 11247185
(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol
CID 14526006
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485
tert-butyl-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 11393604
tert-butyl-[(2R,3S,4S)-1-iodo-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentan-3-yl]oxy-dimethylsilane
CID 11329357

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane (CID 10940921) is [(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane is COc1ccc(COC[C@@H](C)[C@@H]2CC3(C[C@H]4[C@@H]2C=C(C)C[C@H]4[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)OCCO3)cc1.
What is the InChIKey of [(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane?
The InChIKey is GLYPKVWFYBERBW-FZZLJWDSSA-N. The full InChI is InChI=1S/C35H58O5Si/c1-24(2)33(23-40-41(9,10)34(5,6)7)30-18-25(3)17-29-31(19-35(20-32(29)30)38-15-16-39-35)26(4)21-37-22-27-11-13-28(36-8)14-12-27/h11-14,17,24,26,29-33H,15-16,18-23H2,1-10H3/t26-,29-,30-,31+,32+,33-/m1/s1.
What are the key properties of [(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane?
[(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane has a molecular weight of 586.93 g/mol, XLogP of 8.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 10940921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).