[(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol

C22H40O4Si — CID 18632752

IUPAC[(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OCC1C(OC2CCCCO2)C[C@H]2C=C(CO)CC[C@@H]12
InChIInChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)25-15-19-18-10-9-16(14-23)12-17(18)13-20(19)26-21-8-6-7-11-24-21/h12,17-21,23H,6-11,13-15H2,1-5H3/t17-,18-,19?,20?,21?/m1/s1
InChIKeyMEPLQZGKXCQLPC-PVAHTLTDSA-N
MW396.64 g/mol
LogP4.88
Rot. Bonds6

About [(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol

[(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol (PubChem CID 18632752) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is [(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol
PubChem CID18632752
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name[(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OCC1C(OC2CCCCO2)C[C@H]2C=C(CO)CC[C@@H]12
InChIInChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)25-15-19-18-10-9-16(14-23)12-17(18)13-20(19)26-21-8-6-7-11-24-21/h12,17-21,23H,6-11,13-15H2,1-5H3/t17-,18-,19?,20?,21?/m1/s1
InChIKeyMEPLQZGKXCQLPC-PVAHTLTDSA-N
XLogP4.88
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.64
LogP ≤ 54.88
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 [(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol?
The IUPAC name of [(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol (CID 18632752) is [(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol?
The canonical SMILES for [(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol is CC(C)(C)[Si](C)(C)OCC1C(OC2CCCCO2)C[C@H]2C=C(CO)CC[C@@H]12.
What is the InChIKey of [(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol?
The InChIKey is MEPLQZGKXCQLPC-PVAHTLTDSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)25-15-19-18-10-9-16(14-23)12-17(18)13-20(19)26-21-8-6-7-11-24-21/h12,17-21,23H,6-11,13-15H2,1-5H3/t17-,18-,19?,20?,21?/m1/s1.
What are the key properties of [(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol?
[(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol has a molecular weight of 396.64 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]methanol is sourced from PubChem (CID 18632752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).