(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol

C16H30O2Si — CID 102294083

IUPAC(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-13-8-7-11-16(4)12(13)9-10-14(16)17/h7,11-14,17H,8-10H2,1-6H3/t12-,13-,14-,16-/m0/s1
InChIKeyDMJHKNIKEASYSN-YXWQFLTLSA-N
MW282.50 g/mol
LogP4.11
Rot. Bonds2

About (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol

(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol (PubChem CID 102294083) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol.

Molecular Properties

Compound Name(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol
PubChem CID102294083
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-13-8-7-11-16(4)12(13)9-10-14(16)17/h7,11-14,17H,8-10H2,1-6H3/t12-,13-,14-,16-/m0/s1
InChIKeyDMJHKNIKEASYSN-YXWQFLTLSA-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

(1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
CID 11034272
[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-pent-2-enyl]cyclopentyl]methanol
CID 15343617
(1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol
CID 101362169
2-[(1R,2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1-ethenyl-5-methylcyclopentyl]ethanol
CID 101909752
(4S,6R,7S,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-[(1S)-1-hydroxyprop-2-enyl]-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 134839128
[(1S,3aR,5S,7aR)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-1-yl]oxy-tert-butyl-dimethylsilane
CID 134899502
[(1S,3aS,7aS)-7a-methyl-4-propan-2-yl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 134934009
[(1S,3aS,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 134934597
(1R,3aR,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydro-1H-inden-1-ol
CID 134940880
[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]methanol
CID 134974069
(4S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-[(1S)-1-hydroxyprop-2-enyl]-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 135073920
(1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 139182701

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol?
The IUPAC name of (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol (CID 102294083) is (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol.
What is the SMILES notation for (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol?
The canonical SMILES for (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol is CC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol?
The InChIKey is DMJHKNIKEASYSN-YXWQFLTLSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-13-8-7-11-16(4)12(13)9-10-14(16)17/h7,11-14,17H,8-10H2,1-6H3/t12-,13-,14-,16-/m0/s1.
What are the key properties of (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol?
(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-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 (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5-hexahydroinden-1-ol is sourced from PubChem (CID 102294083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).