(6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one

C19H34O4Si — CID 14465186

IUPAC(6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCOCO[C@@H]1[C@H]2CC(=O)C(CO[Si](C)(C)C(C)(C)C)=C2CC1(C)C
InChIInChI=1S/C19H34O4Si/c1-18(2,3)24(7,8)23-11-15-14-10-19(4,5)17(22-12-21-6)13(14)9-16(15)20/h13,17H,9-12H2,1-8H3/t13-,17+/m0/s1
InChIKeyMHFDBQFLSSQSSQ-SUMWQHHRSA-N
MW354.56 g/mol
LogP4.31
Rot. Bonds6

About (6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one

(6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 14465186) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is (6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID14465186
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name(6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCOCO[C@@H]1[C@H]2CC(=O)C(CO[Si](C)(C)C(C)(C)C)=C2CC1(C)C
InChIInChI=1S/C19H34O4Si/c1-18(2,3)24(7,8)23-11-15-14-10-19(4,5)17(22-12-21-6)13(14)9-16(15)20/h13,17H,9-12H2,1-8H3/t13-,17+/m0/s1
InChIKeyMHFDBQFLSSQSSQ-SUMWQHHRSA-N
XLogP4.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(methoxymethoxy)-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one
CID 10780174
(1S,7R,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one
CID 11845174
(1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one
CID 102255724

Frequently Asked Questions

What is the IUPAC name of (6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (CID 14465186) is (6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is COCO[C@@H]1[C@H]2CC(=O)C(CO[Si](C)(C)C(C)(C)C)=C2CC1(C)C.
What is the InChIKey of (6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is MHFDBQFLSSQSSQ-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-18(2,3)24(7,8)23-11-15-14-10-19(4,5)17(22-12-21-6)13(14)9-16(15)20/h13,17H,9-12H2,1-8H3/t13-,17+/m0/s1.
What are the key properties of (6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
(6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 354.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 14465186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).