(3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one

C16H30O5Si — CID 58940513

IUPAC(3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one
SMILESCC1(C)O[C@@H]2C[C@@H](CO[Si](C)(C)C(C)(C)C)COC(=O)[C@@H]2O1
InChIInChI=1S/C16H30O5Si/c1-15(2,3)22(6,7)19-10-11-8-12-13(14(17)18-9-11)21-16(4,5)20-12/h11-13H,8-10H2,1-7H3/t11-,12-,13-/m1/s1
InChIKeyGTJRNVKRBYHSIH-JHJVBQTASA-N
MW330.50 g/mol
LogP3.09
Rot. Bonds3

About (3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one

(3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one (PubChem CID 58940513) has the molecular formula C16H30O5Si and a molecular weight of 330.50 g/mol. Its IUPAC name is (3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one.

Molecular Properties

Compound Name(3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one
PubChem CID58940513
Molecular FormulaC16H30O5Si
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name(3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one
SMILESCC1(C)O[C@@H]2C[C@@H](CO[Si](C)(C)C(C)(C)C)COC(=O)[C@@H]2O1
InChIInChI=1S/C16H30O5Si/c1-15(2,3)22(6,7)19-10-11-8-12-13(14(17)18-9-11)21-16(4,5)20-12/h11-13H,8-10H2,1-7H3/t11-,12-,13-/m1/s1
InChIKeyGTJRNVKRBYHSIH-JHJVBQTASA-N
XLogP3.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one?
The IUPAC name of (3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one (CID 58940513) is (3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one.
What is the SMILES notation for (3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one?
The canonical SMILES for (3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one is CC1(C)O[C@@H]2C[C@@H](CO[Si](C)(C)C(C)(C)C)COC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one?
The InChIKey is GTJRNVKRBYHSIH-JHJVBQTASA-N. The full InChI is InChI=1S/C16H30O5Si/c1-15(2,3)22(6,7)19-10-11-8-12-13(14(17)18-9-11)21-16(4,5)20-12/h11-13H,8-10H2,1-7H3/t11-,12-,13-/m1/s1.
What are the key properties of (3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one?
(3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one has a molecular weight of 330.50 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-4-one is sourced from PubChem (CID 58940513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).