[(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol

C21H40O3Si — CID 162417034

IUPAC[(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
SMILESCC(C)CC1=CCC[C@]2(C)[C@@H](OCOCC[Si](C)(C)C)CC[C@]12CO
InChIInChI=1S/C21H40O3Si/c1-17(2)14-18-8-7-10-20(3)19(9-11-21(18,20)15-22)24-16-23-12-13-25(4,5)6/h8,17,19,22H,7,9-16H2,1-6H3/t19-,20+,21-/m0/s1
InChIKeyFFQZKIVLPZGVLK-HBMCJLEFSA-N
MW368.63 g/mol
LogP5.23
Rot. Bonds9

About [(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol

[(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol (PubChem CID 162417034) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is [(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol.

Molecular Properties

Compound Name[(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
PubChem CID162417034
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name[(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
SMILESCC(C)CC1=CCC[C@]2(C)[C@@H](OCOCC[Si](C)(C)C)CC[C@]12CO
InChIInChI=1S/C21H40O3Si/c1-17(2)14-18-8-7-10-20(3)19(9-11-21(18,20)15-22)24-16-23-12-13-25(4,5)6/h8,17,19,22H,7,9-16H2,1-6H3/t19-,20+,21-/m0/s1
InChIKeyFFQZKIVLPZGVLK-HBMCJLEFSA-N
XLogP5.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol with MolForge

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Related Compounds

(3aS,6E,9R,10S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol
CID 44185031
(1S,2R,4E,5S,6R)-6-[(E)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
CID 102160570
(1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 134880423
(1S,5S,7aS)-7a-methyl-4-propan-2-yl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 134880486
[(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,7aS)-7a-methyl-4-propan-2-yl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-yl]methanol
CID 134934079
[(1S,3aS,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 134934597
(1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol
CID 134942045
(3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol
CID 134942380
(1S,2R,4Z,5S,6R)-6-[(Z)-but-1-enoxy]-8-methyl-4-(trimethylsilylmethylidene)-11-oxatricyclo[4.3.2.01,5]undec-8-en-2-ol
CID 139265902
2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]ethanol
CID 14410091
2-[(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]ethanol
CID 18632728

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol?
The IUPAC name of [(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol (CID 162417034) is [(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol.
What is the SMILES notation for [(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol?
The canonical SMILES for [(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol is CC(C)CC1=CCC[C@]2(C)[C@@H](OCOCC[Si](C)(C)C)CC[C@]12CO.
What is the InChIKey of [(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol?
The InChIKey is FFQZKIVLPZGVLK-HBMCJLEFSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-17(2)14-18-8-7-10-20(3)19(9-11-21(18,20)15-22)24-16-23-12-13-25(4,5)6/h8,17,19,22H,7,9-16H2,1-6H3/t19-,20+,21-/m0/s1.
What are the key properties of [(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol?
[(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol has a molecular weight of 368.63 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol is sourced from PubChem (CID 162417034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).