(3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol

C38H70O6SSi2 — CID 11320055

IUPAC(3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol
SMILESCC(C)(CCC[C@@H](C(C[C@@H](O)C(C)(C)O)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)O[Si](C)(C)C
InChIInChI=1S/C38H70O6SSi2/c1-35(2,3)47(12,13)43-32-22-18-26-38(8)30(23-24-31(32)38)29(21-17-25-36(4,5)44-46(9,10)11)33(27-34(39)37(6,7)40)45(41,42)28-19-15-14-16-20-28/h14-16,19-20,29-34,39-40H,17-18,21-27H2,1-13H3/t29-,30-,31+,32+,33?,34-,38-/m1/s1
InChIKeyBDIRYBVZAYCRPD-VMZUUIORSA-N
MW711.21 g/mol
LogP9.37
Rot. Bonds15

About (3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol

(3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol (PubChem CID 11320055) has the molecular formula C38H70O6SSi2 and a molecular weight of 711.21 g/mol. Its IUPAC name is (3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol.

Molecular Properties

Compound Name(3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol
PubChem CID11320055
Molecular FormulaC38H70O6SSi2
Molecular Weight711.21 g/mol
Exact Mass710.44
IUPAC Name(3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol
SMILESCC(C)(CCC[C@@H](C(C[C@@H](O)C(C)(C)O)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)O[Si](C)(C)C
InChIInChI=1S/C38H70O6SSi2/c1-35(2,3)47(12,13)43-32-22-18-26-38(8)30(23-24-31(32)38)29(21-17-25-36(4,5)44-46(9,10)11)33(27-34(39)37(6,7)40)45(41,42)28-19-15-14-16-20-28/h14-16,19-20,29-34,39-40H,17-18,21-27H2,1-13H3/t29-,30-,31+,32+,33?,34-,38-/m1/s1
InChIKeyBDIRYBVZAYCRPD-VMZUUIORSA-N
XLogP9.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.21
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol with MolForge

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Related Compounds

(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol
CID 57128527
(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol
CID 70475423
(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10711936
[(2S)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 134969822
[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-trimethylsilane
CID 11418377
(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 11256589
[1R,3aR,4S,7aR]-1-(1(S)-Benzenesulfonylmethyl-5-methyl-5-trimethylsilanyloxy-hexyl)-4-(tert-butyldimethyl-silanyloxy)-7a-methyl-octahydro-indene
CID 11422111
[1R,3aR,4S,7aR]-1-(1(R)-Benzenesulfonylmethyl-5-methyl-5-trimethylsilanyloxy-hexyl)-4-(tert-butyl-dimethyl-silanyloxy)-7a-methyl-octahydro-indene
CID 11444869
[1R,3aR,4S,7aR]-7-Benzenesulfonyl-6(S)-[4-(tert-butyl-dimethyl-silanyloxy)-7a-methyl-octahydro-inden-1-yl]-2-methyl-heptan-2-ol
CID 11489536
[1R,3aR,4S,7aR]-7-Benzenesulfonyl-6(R)-[4-(tert-butyl-dimethyl-silanyloxy)-7a-methyl-octahydro-inden-1-yl]-2-methyl-heptan-2-ol
CID 11785983
(3R,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol
CID 13006272
(3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol
CID 13006279

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol?
The IUPAC name of (3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol (CID 11320055) is (3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol.
What is the SMILES notation for (3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol?
The canonical SMILES for (3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol is CC(C)(CCC[C@@H](C(C[C@@H](O)C(C)(C)O)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)O[Si](C)(C)C.
What is the InChIKey of (3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol?
The InChIKey is BDIRYBVZAYCRPD-VMZUUIORSA-N. The full InChI is InChI=1S/C38H70O6SSi2/c1-35(2,3)47(12,13)43-32-22-18-26-38(8)30(23-24-31(32)38)29(21-17-25-36(4,5)44-46(9,10)11)33(27-34(39)37(6,7)40)45(41,42)28-19-15-14-16-20-28/h14-16,19-20,29-34,39-40H,17-18,21-27H2,1-13H3/t29-,30-,31+,32+,33?,34-,38-/m1/s1.
What are the key properties of (3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol?
(3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol has a molecular weight of 711.21 g/mol, XLogP of 9.37, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[(1R,3aR,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-trimethylsilyloxyundecane-2,3-diol is sourced from PubChem (CID 11320055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).