[(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol

C22H40O4Si — CID 22852582

IUPAC[(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OCCC1=C[C@@H]2C[C@H](OC3CCCCO3)[C@@H](CO)[C@@H]2C1
InChIInChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)25-11-9-16-12-17-14-20(19(15-23)18(17)13-16)26-21-8-6-7-10-24-21/h12,17-21,23H,6-11,13-15H2,1-5H3/t17-,18-,19+,20+,21?/m1/s1
InChIKeyGQUVOSCQXSHFGG-AUGMSIGLSA-N
MW396.64 g/mol
LogP4.88
Rot. Bonds7

About [(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol

[(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol (PubChem CID 22852582) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is [(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol.

Molecular Properties

Compound Name[(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol
PubChem CID22852582
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name[(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OCCC1=C[C@@H]2C[C@H](OC3CCCCO3)[C@@H](CO)[C@@H]2C1
InChIInChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)25-11-9-16-12-17-14-20(19(15-23)18(17)13-16)26-21-8-6-7-10-24-21/h12,17-21,23H,6-11,13-15H2,1-5H3/t17-,18-,19+,20+,21?/m1/s1
InChIKeyGQUVOSCQXSHFGG-AUGMSIGLSA-N
XLogP4.88
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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 [(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol?
The IUPAC name of [(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol (CID 22852582) is [(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol.
What is the SMILES notation for [(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol?
The canonical SMILES for [(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol is CC(C)(C)[Si](C)(C)OCCC1=C[C@@H]2C[C@H](OC3CCCCO3)[C@@H](CO)[C@@H]2C1.
What is the InChIKey of [(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol?
The InChIKey is GQUVOSCQXSHFGG-AUGMSIGLSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)25-11-9-16-12-17-14-20(19(15-23)18(17)13-16)26-21-8-6-7-10-24-21/h12,17-21,23H,6-11,13-15H2,1-5H3/t17-,18-,19+,20+,21?/m1/s1.
What are the key properties of [(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol?
[(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol has a molecular weight of 396.64 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol is sourced from PubChem (CID 22852582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).