(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C20H36O4Si — CID 46911865

IUPAC(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H36O4Si/c1-20(2,3)25(4,5)23-13-17-16-12-15(21)10-14(16)11-18(17)24-19-8-6-7-9-22-19/h14,16-19H,6-13H2,1-5H3/t14-,16-,17+,18+,19?/m0/s1
InChIKeyXAZDKAKHGDRBAD-WMOVPWTDSA-N
MW368.59 g/mol
LogP4.54
Rot. Bonds5

About (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 46911865) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID46911865
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Name(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H36O4Si/c1-20(2,3)25(4,5)23-13-17-16-12-15(21)10-14(16)11-18(17)24-19-8-6-7-9-22-19/h14,16-19H,6-13H2,1-5H3/t14-,16-,17+,18+,19?/m0/s1
InChIKeyXAZDKAKHGDRBAD-WMOVPWTDSA-N
XLogP4.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 46911865) is (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is XAZDKAKHGDRBAD-WMOVPWTDSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-20(2,3)25(4,5)23-13-17-16-12-15(21)10-14(16)11-18(17)24-19-8-6-7-9-22-19/h14,16-19H,6-13H2,1-5H3/t14-,16-,17+,18+,19?/m0/s1.
What are the key properties of (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 368.59 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 46911865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).