[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate

C35H47ClO7Si — CID 177420184

IUPAC[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCOCOc1c(Cl)cc(C2CC[C@@H](O[Si](C)(C)C(C)(C)C)c3cccc(OC(=O)C(C)(C)C)c32)c2c(OC)ccc(OC)c12
InChIInChI=1S/C35H47ClO7Si/c1-34(2,3)33(37)42-28-14-12-13-22-25(43-44(10,11)35(4,5)6)16-15-21(29(22)28)23-19-24(36)32(41-20-38-7)31-27(40-9)18-17-26(39-8)30(23)31/h12-14,17-19,21,25H,15-16,20H2,1-11H3/t21?,25-/m1/s1
InChIKeyDMSCTQQZHUZTSJ-UIDYPRJRSA-N
MW643.29 g/mol
LogP9.43
Rot. Bonds9

About [(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate

[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate (PubChem CID 177420184) has the molecular formula C35H47ClO7Si and a molecular weight of 643.29 g/mol. Its IUPAC name is [(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate
PubChem CID177420184
Molecular FormulaC35H47ClO7Si
Molecular Weight643.29 g/mol
Exact Mass642.28
IUPAC Name[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCOCOc1c(Cl)cc(C2CC[C@@H](O[Si](C)(C)C(C)(C)C)c3cccc(OC(=O)C(C)(C)C)c32)c2c(OC)ccc(OC)c12
InChIInChI=1S/C35H47ClO7Si/c1-34(2,3)33(37)42-28-14-12-13-22-25(43-44(10,11)35(4,5)6)16-15-21(29(22)28)23-19-24(36)32(41-20-38-7)31-27(40-9)18-17-26(39-8)30(23)31/h12-14,17-19,21,25H,15-16,20H2,1-11H3/t21?,25-/m1/s1
InChIKeyDMSCTQQZHUZTSJ-UIDYPRJRSA-N
XLogP9.43
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.29
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate (CID 177420184) is [(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate is COCOc1c(Cl)cc(C2CC[C@@H](O[Si](C)(C)C(C)(C)C)c3cccc(OC(=O)C(C)(C)C)c32)c2c(OC)ccc(OC)c12.
What is the InChIKey of [(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The InChIKey is DMSCTQQZHUZTSJ-UIDYPRJRSA-N. The full InChI is InChI=1S/C35H47ClO7Si/c1-34(2,3)33(37)42-28-14-12-13-22-25(43-44(10,11)35(4,5)6)16-15-21(29(22)28)23-19-24(36)32(41-20-38-7)31-27(40-9)18-17-26(39-8)30(23)31/h12-14,17-19,21,25H,15-16,20H2,1-11H3/t21?,25-/m1/s1.
What are the key properties of [(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate has a molecular weight of 643.29 g/mol, XLogP of 9.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 177420184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).