(1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol

C16H30O3Si — CID 134880423

IUPAC(1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESC[C@]12CC[C@H](O)C=C1CC[C@@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C16H30O3Si/c1-16-8-7-14(17)11-13(16)5-6-15(16)19-12-18-9-10-20(2,3)4/h11,14-15,17H,5-10,12H2,1-4H3/t14-,15-,16-/m0/s1
InChIKeyZHFBPUZYYZHKLJ-JYJNAYRXSA-N
MW298.50 g/mol
LogP3.57
Rot. Bonds6

About (1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol

(1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol (PubChem CID 134880423) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol.

Molecular Properties

Compound Name(1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
PubChem CID134880423
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESC[C@]12CC[C@H](O)C=C1CC[C@@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C16H30O3Si/c1-16-8-7-14(17)11-13(16)5-6-15(16)19-12-18-9-10-20(2,3)4/h11,14-15,17H,5-10,12H2,1-4H3/t14-,15-,16-/m0/s1
InChIKeyZHFBPUZYYZHKLJ-JYJNAYRXSA-N
XLogP3.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.57
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'}

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Related Compounds

2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane
CID 134880485
(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,3aS,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 134934597
[(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 162417034
7a-Methyl-1-(tetrahydro-2H-pyran-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-5-ol
CID 559239
(1R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 10967996
(1R,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 11119566
(1S,5S,7aS)-7a-methyl-1-(oxan-2-yloxy)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 22214782
[(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 44521738
(1S,5S,7aS)-4-isobutyl-7a-methyl-1-{[2-(trimethylsilyl)ethoxy]methoxy}-2,3,5,6,7,7a-hexahydro-1H-inden-5-ol
CID 99771688
(1R,5R,7aR)-7a-methyl-1-(oxan-2-yloxy)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 101606599

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol?
The IUPAC name of (1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol (CID 134880423) is (1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol.
What is the SMILES notation for (1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol?
The canonical SMILES for (1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol is C[C@]12CC[C@H](O)C=C1CC[C@@H]2OCOCC[Si](C)(C)C.
What is the InChIKey of (1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol?
The InChIKey is ZHFBPUZYYZHKLJ-JYJNAYRXSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-16-8-7-14(17)11-13(16)5-6-15(16)19-12-18-9-10-20(2,3)4/h11,14-15,17H,5-10,12H2,1-4H3/t14-,15-,16-/m0/s1.
What are the key properties of (1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol?
(1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol has a molecular weight of 298.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol is sourced from PubChem (CID 134880423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).