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

C23H42O4Si — CID 18632728

IUPAC2-[(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]ethanol
SMILESCC(C)(C)[Si](C)(C)OCC1C(OC2CCCCO2)C[C@H]2C=C(CCO)CC[C@@H]12
InChIInChI=1S/C23H42O4Si/c1-23(2,3)28(4,5)26-16-20-19-10-9-17(11-12-24)14-18(19)15-21(20)27-22-8-6-7-13-25-22/h14,18-22,24H,6-13,15-16H2,1-5H3/t18-,19-,20?,21?,22?/m1/s1
InChIKeyQTKBSNMHHGJNIX-ZZDYOGERSA-N
MW410.67 g/mol
LogP5.27
Rot. Bonds7

About 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

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 (PubChem CID 18632728) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]ethanol
PubChem CID18632728
Molecular FormulaC23H42O4Si
Molecular Weight410.67 g/mol
Exact Mass410.29
IUPAC Name2-[(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]ethanol
SMILESCC(C)(C)[Si](C)(C)OCC1C(OC2CCCCO2)C[C@H]2C=C(CCO)CC[C@@H]12
InChIInChI=1S/C23H42O4Si/c1-23(2,3)28(4,5)26-16-20-19-10-9-17(11-12-24)14-18(19)15-21(20)27-22-8-6-7-13-25-22/h14,18-22,24H,6-13,15-16H2,1-5H3/t18-,19-,20?,21?,22?/m1/s1
InChIKeyQTKBSNMHHGJNIX-ZZDYOGERSA-N
XLogP5.27
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[Si](C)(C)OCC1C(OC2CCCCO2)C[C@H]2C=C(CCO)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is QTKBSNMHHGJNIX-ZZDYOGERSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-23(2,3)28(4,5)26-16-20-19-10-9-17(11-12-24)14-18(19)15-21(20)27-22-8-6-7-13-25-22/h14,18-22,24H,6-13,15-16H2,1-5H3/t18-,19-,20?,21?,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 410.67 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18632728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).