(3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol

C16H30O2Si — CID 11500148

IUPAC(3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H](O)[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-13-9-10-14(17)16(4)11-7-8-12(13)16/h9-10,12-14,17H,7-8,11H2,1-6H3/t12-,13-,14-,16+/m0/s1
InChIKeyXUSRGNBDNISLBL-RZLSGREXSA-N
MW282.50 g/mol
LogP4.11
Rot. Bonds2

About (3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol

(3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol (PubChem CID 11500148) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol
PubChem CID11500148
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H](O)[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-13-9-10-14(17)16(4)11-7-8-12(13)16/h9-10,12-14,17H,7-8,11H2,1-6H3/t12-,13-,14-,16+/m0/s1
InChIKeyXUSRGNBDNISLBL-RZLSGREXSA-N
XLogP4.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.11
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'}

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Related Compounds

3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]propan-1-ol
CID 12132314
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol
CID 91225739
(1R,3aR,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydro-1H-inden-1-ol
CID 134940880
(1S,2S,3S,6R,7R,8R)-11-trimethylsilyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
CID 134969067
(1S,5R,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 162414441
(E)-1-(4-tert-butylcyclohexen-1-yl)-3-trimethylsilylprop-2-en-1-ol
CID 13212258
7a-(Hydroxymethyl)-6-methyl-1,2,3,3a,4,7-hexahydroinden-4-ol
CID 130150650
(4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
CID 15834938
(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
(4R)-4-[(1R, 7aR)-octahydro-4-trimethylsilyloxy-7a-methyl-1H-inden-1-yl]-2-penten-1-ol
CID 57144497
(1S)-4-(7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-1-cyclopropylpent-2-en-1-ol
CID 66916017
(E,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 67683078

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol?
The IUPAC name of (3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol (CID 11500148) is (3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol.
What is the SMILES notation for (3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol?
The canonical SMILES for (3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol is CC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H](O)[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol?
The InChIKey is XUSRGNBDNISLBL-RZLSGREXSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-13-9-10-14(17)16(4)11-7-8-12(13)16/h9-10,12-14,17H,7-8,11H2,1-6H3/t12-,13-,14-,16+/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol?
(3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol has a molecular weight of 282.50 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,4,7,7a-hexahydroinden-4-ol is sourced from PubChem (CID 11500148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).