(1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol

C24H36O7Si — CID 10344396

IUPAC(1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
SMILESCOc1ccc([C@H](O)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H36O7Si/c1-24(2,3)32(8,9)31-18-12-15(10-11-17(18)27-4)21(25)22(26)16-13-19(28-5)23(30-7)20(14-16)29-6/h10-14,21-22,25-26H,1-9H3/t21-,22-/m0/s1
InChIKeyLWMRWPBWSYSVCW-VXKWHMMOSA-N
MW464.63 g/mol
LogP4.87
Rot. Bonds9

About (1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol

(1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol (PubChem CID 10344396) has the molecular formula C24H36O7Si and a molecular weight of 464.63 g/mol. Its IUPAC name is (1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
PubChem CID10344396
Molecular FormulaC24H36O7Si
Molecular Weight464.63 g/mol
Exact Mass464.22
IUPAC Name(1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
SMILESCOc1ccc([C@H](O)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H36O7Si/c1-24(2,3)32(8,9)31-18-12-15(10-11-17(18)27-4)21(25)22(26)16-13-19(28-5)23(30-7)20(14-16)29-6/h10-14,21-22,25-26H,1-9H3/t21-,22-/m0/s1
InChIKeyLWMRWPBWSYSVCW-VXKWHMMOSA-N
XLogP4.87
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol?
The IUPAC name of (1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol (CID 10344396) is (1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol.
What is the SMILES notation for (1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol?
The canonical SMILES for (1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol is COc1ccc([C@H](O)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol?
The InChIKey is LWMRWPBWSYSVCW-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H36O7Si/c1-24(2,3)32(8,9)31-18-12-15(10-11-17(18)27-4)21(25)22(26)16-13-19(28-5)23(30-7)20(14-16)29-6/h10-14,21-22,25-26H,1-9H3/t21-,22-/m0/s1.
What are the key properties of (1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol?
(1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol has a molecular weight of 464.63 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol is sourced from PubChem (CID 10344396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).