(3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol

C41H76O6SSi2 — CID 69455299

IUPAC(3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol
SMILESCC[Si](CC)(CC)OC(C)(C)CCCC([C@H]1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C)[C@@H](C[C@@H](O)C(C)(C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C41H76O6SSi2/c1-14-50(15-2,16-3)47-39(7,8)28-20-24-32(36(30-37(42)40(9,10)43)48(44,45)31-22-18-17-19-23-31)33-26-27-34-35(25-21-29-41(33,34)11)46-49(12,13)38(4,5)6/h17-19,22-23,32-37,42-43H,14-16,20-21,24-30H2,1-13H3/t32?,33-,34?,35+,36-,37-,41-/m1/s1
InChIKeyKXEZQGMWKDSMOY-XXZYURDYSA-N
MW753.29 g/mol
LogP10.54
Rot. Bonds18

About (3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol

(3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol (PubChem CID 69455299) has the molecular formula C41H76O6SSi2 and a molecular weight of 753.29 g/mol. Its IUPAC name is (3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol.

Molecular Properties

Compound Name(3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol
PubChem CID69455299
Molecular FormulaC41H76O6SSi2
Molecular Weight753.29 g/mol
Exact Mass752.49
IUPAC Name(3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol
SMILESCC[Si](CC)(CC)OC(C)(C)CCCC([C@H]1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C)[C@@H](C[C@@H](O)C(C)(C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C41H76O6SSi2/c1-14-50(15-2,16-3)47-39(7,8)28-20-24-32(36(30-37(42)40(9,10)43)48(44,45)31-22-18-17-19-23-31)33-26-27-34-35(25-21-29-41(33,34)11)46-49(12,13)38(4,5)6/h17-19,22-23,32-37,42-43H,14-16,20-21,24-30H2,1-13H3/t32?,33-,34?,35+,36-,37-,41-/m1/s1
InChIKeyKXEZQGMWKDSMOY-XXZYURDYSA-N
XLogP10.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.29
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol?
The IUPAC name of (3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol (CID 69455299) is (3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol.
What is the SMILES notation for (3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol?
The canonical SMILES for (3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol is CC[Si](CC)(CC)OC(C)(C)CCCC([C@H]1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C)[C@@H](C[C@@H](O)C(C)(C)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol?
The InChIKey is KXEZQGMWKDSMOY-XXZYURDYSA-N. The full InChI is InChI=1S/C41H76O6SSi2/c1-14-50(15-2,16-3)47-39(7,8)28-20-24-32(36(30-37(42)40(9,10)43)48(44,45)31-22-18-17-19-23-31)33-26-27-34-35(25-21-29-41(33,34)11)46-49(12,13)38(4,5)6/h17-19,22-23,32-37,42-43H,14-16,20-21,24-30H2,1-13H3/t32?,33-,34?,35+,36-,37-,41-/m1/s1.
What are the key properties of (3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol?
(3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol has a molecular weight of 753.29 g/mol, XLogP of 10.54, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-6-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2,10-dimethyl-10-triethylsilyloxyundecane-2,3-diol is sourced from PubChem (CID 69455299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).