2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol

C23H44O3Si — CID 70032916

IUPAC2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol
SMILESCC(C)(O)C1CCCC2CC3CCCCC3CC21OCOCC[Si](C)(C)C
InChIInChI=1S/C23H44O3Si/c1-22(2,24)21-12-8-11-20-15-18-9-6-7-10-19(18)16-23(20,21)26-17-25-13-14-27(3,4)5/h18-21,24H,6-17H2,1-5H3
InChIKeyBPFKWCLREPIWBC-UHFFFAOYSA-N
MW396.69 g/mol
LogP5.84
Rot. Bonds7

About 2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol

2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol (PubChem CID 70032916) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is 2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol
PubChem CID70032916
Molecular FormulaC23H44O3Si
Molecular Weight396.69 g/mol
Exact Mass396.31
IUPAC Name2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol
SMILESCC(C)(O)C1CCCC2CC3CCCCC3CC21OCOCC[Si](C)(C)C
InChIInChI=1S/C23H44O3Si/c1-22(2,24)21-12-8-11-20-15-18-9-6-7-10-19(18)16-23(20,21)26-17-25-13-14-27(3,4)5/h18-21,24H,6-17H2,1-5H3
InChIKeyBPFKWCLREPIWBC-UHFFFAOYSA-N
XLogP5.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 55.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol?
The IUPAC name of 2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol (CID 70032916) is 2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol.
What is the SMILES notation for 2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol?
The canonical SMILES for 2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol is CC(C)(O)C1CCCC2CC3CCCCC3CC21OCOCC[Si](C)(C)C.
What is the InChIKey of 2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol?
The InChIKey is BPFKWCLREPIWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-22(2,24)21-12-8-11-20-15-18-9-6-7-10-19(18)16-23(20,21)26-17-25-13-14-27(3,4)5/h18-21,24H,6-17H2,1-5H3.
What are the key properties of 2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol?
2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol has a molecular weight of 396.69 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9a-(2-trimethylsilylethoxymethoxy)-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-anthracen-1-yl]propan-2-ol is sourced from PubChem (CID 70032916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).