(3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one

C20H36O2Si — CID 11035091

IUPAC(3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one
SMILESCC1=C[C@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@H]2C1(C)C
InChIInChI=1S/C20H36O2Si/c1-13-10-15-16(12-22-23(8,9)19(3,4)5)14(2)18(21)11-17(15)20(13,6)7/h10,14-17H,11-12H2,1-9H3/t14-,15+,16+,17-/m1/s1
InChIKeyYJQKMPCHIWXQIN-LTIDMASMSA-N
MW336.59 g/mol
LogP5.45
Rot. Bonds3

About (3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one

(3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one (PubChem CID 11035091) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one.

Molecular Properties

Compound Name(3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one
PubChem CID11035091
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one
SMILESCC1=C[C@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@H]2C1(C)C
InChIInChI=1S/C20H36O2Si/c1-13-10-15-16(12-22-23(8,9)19(3,4)5)14(2)18(21)11-17(15)20(13,6)7/h10,14-17H,11-12H2,1-9H3/t14-,15+,16+,17-/m1/s1
InChIKeyYJQKMPCHIWXQIN-LTIDMASMSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one?
The IUPAC name of (3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one (CID 11035091) is (3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one.
What is the SMILES notation for (3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one?
The canonical SMILES for (3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one is CC1=C[C@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@H]2C1(C)C.
What is the InChIKey of (3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one?
The InChIKey is YJQKMPCHIWXQIN-LTIDMASMSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-13-10-15-16(12-22-23(8,9)19(3,4)5)14(2)18(21)11-17(15)20(13,6)7/h10,14-17H,11-12H2,1-9H3/t14-,15+,16+,17-/m1/s1.
What are the key properties of (3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one?
(3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one has a molecular weight of 336.59 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one is sourced from PubChem (CID 11035091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).