tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate

C26H40O6Si — CID 102067951

IUPACtert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate
SMILESCOc1cccc2c(O[Si](C)(C)C(C)(C)C)c(C[C@H](O)CC(=O)OC(C)(C)C)cc(OC)c12
InChIInChI=1S/C26H40O6Si/c1-25(2,3)31-22(28)16-18(27)14-17-15-21(30-8)23-19(12-11-13-20(23)29-7)24(17)32-33(9,10)26(4,5)6/h11-13,15,18,27H,14,16H2,1-10H3/t18-/m0/s1
InChIKeyBJVFGVPLZVXYNV-SFHVURJKSA-N
MW476.69 g/mol
LogP5.88
Rot. Bonds8

About tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate

tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate (PubChem CID 102067951) has the molecular formula C26H40O6Si and a molecular weight of 476.69 g/mol. Its IUPAC name is tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate
PubChem CID102067951
Molecular FormulaC26H40O6Si
Molecular Weight476.69 g/mol
Exact Mass476.26
IUPAC Nametert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate
SMILESCOc1cccc2c(O[Si](C)(C)C(C)(C)C)c(C[C@H](O)CC(=O)OC(C)(C)C)cc(OC)c12
InChIInChI=1S/C26H40O6Si/c1-25(2,3)31-22(28)16-18(27)14-17-15-21(30-8)23-19(12-11-13-20(23)29-7)24(17)32-33(9,10)26(4,5)6/h11-13,15,18,27H,14,16H2,1-10H3/t18-/m0/s1
InChIKeyBJVFGVPLZVXYNV-SFHVURJKSA-N
XLogP5.88
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate
CID 154707306
tert-butyl 4-amino-3-(3-methoxy-2-pyridinyl)butanoate
CID 142451308
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328
tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate
CID 59218818
tert-butyl-[(2S)-1-[7-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethoxy-5-phenylmethoxynaphthalen-2-yl]propan-2-yl]oxy-dimethylsilane
CID 154709452
tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate
CID 169432229
3-[4-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenyl]-2-methoxypropanoic acid
CID 18443665
2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenyl]ethanol
CID 146166950
tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate
CID 174063863
1-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]ethanone
CID 22025593
tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate
CID 125467754
tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate
CID 172822587

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate?
The IUPAC name of tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate (CID 102067951) is tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate?
The canonical SMILES for tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate is COc1cccc2c(O[Si](C)(C)C(C)(C)C)c(C[C@H](O)CC(=O)OC(C)(C)C)cc(OC)c12.
What is the InChIKey of tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate?
The InChIKey is BJVFGVPLZVXYNV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H40O6Si/c1-25(2,3)31-22(28)16-18(27)14-17-15-21(30-8)23-19(12-11-13-20(23)29-7)24(17)32-33(9,10)26(4,5)6/h11-13,15,18,27H,14,16H2,1-10H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate?
tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate has a molecular weight of 476.69 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate is sourced from PubChem (CID 102067951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).