2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol

C19H38O2Si — CID 58906178

IUPAC2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
SMILESCC(CO)[C@H]1CC[C@H]2C(O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C19H38O2Si/c1-14(13-20)15-10-11-16-17(9-8-12-19(15,16)5)21-22(6,7)18(2,3)4/h14-17,20H,8-13H2,1-7H3/t14?,15-,16+,17?,19-/m1/s1
InChIKeyDGEVWAPMMLVXQF-NEJPUZRRSA-N
MW326.60 g/mol
LogP5.22
Rot. Bonds4

About 2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol

2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol (PubChem CID 58906178) has the molecular formula C19H38O2Si and a molecular weight of 326.60 g/mol. Its IUPAC name is 2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol.

Molecular Properties

Compound Name2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
PubChem CID58906178
Molecular FormulaC19H38O2Si
Molecular Weight326.60 g/mol
Exact Mass326.26
IUPAC Name2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
SMILESCC(CO)[C@H]1CC[C@H]2C(O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C19H38O2Si/c1-14(13-20)15-10-11-16-17(9-8-12-19(15,16)5)21-22(6,7)18(2,3)4/h14-17,20H,8-13H2,1-7H3/t14?,15-,16+,17?,19-/m1/s1
InChIKeyDGEVWAPMMLVXQF-NEJPUZRRSA-N
XLogP5.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.60
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol with MolForge

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Related Compounds

tert-butyl-[[(4S)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy]-dimethylsilane
CID 58672922
[(1R,3aR,4S,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 67747448
[(1R,3aR,4S,7aR)-7a-methyl-1-pent-4-yn-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 174105626
[(2S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 2,2-dimethylpropanoate
CID 68939165
[(2R,3R)-3-[(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentyl]-3-methyloxiran-2-yl]methanol
CID 53259772
(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol
CID 69233724
(2R,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]-2-[(2S)-oxiran-2-yl]heptan-2-ol
CID 53259436
(2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 102024165
ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 171618428
(6R)-6-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol
CID 57089693
[(1S,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 53474440
(5R)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70221028

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol?
The IUPAC name of 2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol (CID 58906178) is 2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol.
What is the SMILES notation for 2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol?
The canonical SMILES for 2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol is CC(CO)[C@H]1CC[C@H]2C(O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of 2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol?
The InChIKey is DGEVWAPMMLVXQF-NEJPUZRRSA-N. The full InChI is InChI=1S/C19H38O2Si/c1-14(13-20)15-10-11-16-17(9-8-12-19(15,16)5)21-22(6,7)18(2,3)4/h14-17,20H,8-13H2,1-7H3/t14?,15-,16+,17?,19-/m1/s1.
What are the key properties of 2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol?
2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol has a molecular weight of 326.60 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol is sourced from PubChem (CID 58906178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).