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

C21H40O2Si — CID 57037503

IUPAC(4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol
SMILESC[C@H](C=CCO)[C@H]1CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C
InChIInChI=1S/C21H40O2Si/c1-16(10-9-15-22)17-12-13-18-19(11-8-14-21(17,18)5)23-24(6,7)20(2,3)4/h9-10,16-19,22H,8,11-15H2,1-7H3/t16-,17-,18-,19-,21+/m1/s1
InChIKeyIJNXDCGAUYHYLX-FKAKKMJLSA-N
MW352.64 g/mol
LogP5.78
Rot. Bonds5

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

(4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol (PubChem CID 57037503) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is (4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol.

Molecular Properties

Compound Name(4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol
PubChem CID57037503
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name(4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol
SMILESC[C@H](C=CCO)[C@H]1CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C
InChIInChI=1S/C21H40O2Si/c1-16(10-9-15-22)17-12-13-18-19(11-8-14-21(17,18)5)23-24(6,7)20(2,3)4/h9-10,16-19,22H,8,11-15H2,1-7H3/t16-,17-,18-,19-,21+/m1/s1
InChIKeyIJNXDCGAUYHYLX-FKAKKMJLSA-N
XLogP5.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,3AR,4S,7aR)-1-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-1H-inden-4-ol
CID 13887610
(1R,4S,7aR)-7a-methyl-1-[(Z)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59274940
2-[[(7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methyl]-1,1,1-trifluoro-6,10-dimethylundec-3-ene-2,10-diol
CID 68572259
(4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 89221701
(1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 91208141
(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 164705735
(2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 164705736
(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 168232553
(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 168232584
(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3,3-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 168232591
(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 168232604
(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 168232605

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol?
The IUPAC name of (4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol (CID 57037503) is (4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol.
What is the SMILES notation for (4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol?
The canonical SMILES for (4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol is C[C@H](C=CCO)[C@H]1CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C.
What is the InChIKey of (4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol?
The InChIKey is IJNXDCGAUYHYLX-FKAKKMJLSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-16(10-9-15-22)17-12-13-18-19(11-8-14-21(17,18)5)23-24(6,7)20(2,3)4/h9-10,16-19,22H,8,11-15H2,1-7H3/t16-,17-,18-,19-,21+/m1/s1.
What are the key properties of (4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol?
(4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol has a molecular weight of 352.64 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol is sourced from PubChem (CID 57037503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).