(2R)-2-[(3aR,4S,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 102024164

IUPAC(2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
SMILESC[C@@H](CO)C1CC[C@H]2[C@@H](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+/m0/s1
InChIKeyDGEVWAPMMLVXQF-TZPCIBBBSA-N
MW326.60 g/mol
LogP5.22
Rot. Bonds4

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

(2R)-2-[(3aR,4S,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 102024164) has the molecular formula C19H38O2Si and a molecular weight of 326.60 g/mol. Its IUPAC name is (2R)-2-[(3aR,4S,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 Name(2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
PubChem CID102024164
Molecular FormulaC19H38O2Si
Molecular Weight326.60 g/mol
Exact Mass326.26
IUPAC Name(2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
SMILESC[C@@H](CO)C1CC[C@H]2[C@@H](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+/m0/s1
InChIKeyDGEVWAPMMLVXQF-TZPCIBBBSA-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 (2R)-2-[(3aR,4S,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

Inhoffen Lythgoe diol
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(1R,3AR,4S,7aR)-7a-methyl-1-((R)-6-methylheptan-2-yl)octahydro-1H-inden-4-ol
CID 11097497
(1R,4S,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ol
CID 44392831
(1R,3aR,4R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 15030839
(1R,3aS,4S,7aR)-1-[(1R)-1,5-Dimethylhexyl]octahydro-7a-methyl-1H-inden-4-ol
CID 118730486
(3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 11063756
(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 70880089
(1R,3aR,4S,7aR)-1-[(2R,3R)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 57521898
(1R,3aR,4S,7aR)-1-[(2S,3R)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 57521900
(1R)-1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanol
CID 134969823
Eldecalcitol Impurity 33
CID 10526914
Triethyl(((1R,3AR,4S,7AR)-7A-methyl-1-((S)-1-((triethylsilyl)oxy)propan-2-YL)octahydro-1H-inden-4-YL)oxy)silane
CID 140459709

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,4S,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 (2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol (CID 102024164) is (2R)-2-[(3aR,4S,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 (2R)-2-[(3aR,4S,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 (2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol is C[C@@H](CO)C1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of (2R)-2-[(3aR,4S,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-TZPCIBBBSA-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+/m0/s1.
What are the key properties of (2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol?
(2R)-2-[(3aR,4S,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 (2R)-2-[(3aR,4S,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 102024164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).