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

C23H46O6Si2 — CID 158362036

IUPAC(3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one
SMILESCC[C@H]1OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H46O6Si2/c1-14-15-16-17(27-23(8,9)26-16)18(28-30(10,11)21(2,3)4)19(20(24)25-15)29-31(12,13)22(5,6)7/h15-19H,14H2,1-13H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyHYHLVLBHIIRFQF-ICBNADEASA-N
MW474.79 g/mol
LogP5.62
Rot. Bonds5

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

(3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one (PubChem CID 158362036) has the molecular formula C23H46O6Si2 and a molecular weight of 474.79 g/mol. Its IUPAC name is (3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one.

Molecular Properties

Compound Name(3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one
PubChem CID158362036
Molecular FormulaC23H46O6Si2
Molecular Weight474.79 g/mol
Exact Mass474.28
IUPAC Name(3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one
SMILESCC[C@H]1OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H46O6Si2/c1-14-15-16-17(27-23(8,9)26-16)18(28-30(10,11)21(2,3)4)19(20(24)25-15)29-31(12,13)22(5,6)7/h15-19H,14H2,1-13H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyHYHLVLBHIIRFQF-ICBNADEASA-N
XLogP5.62
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.79
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one?
The IUPAC name of (3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one (CID 158362036) is (3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one.
What is the SMILES notation for (3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one?
The canonical SMILES for (3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one is CC[C@H]1OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one?
The InChIKey is HYHLVLBHIIRFQF-ICBNADEASA-N. The full InChI is InChI=1S/C23H46O6Si2/c1-14-15-16-17(27-23(8,9)26-16)18(28-30(10,11)21(2,3)4)19(20(24)25-15)29-31(12,13)22(5,6)7/h15-19H,14H2,1-13H3/t15-,16+,17+,18-,19-/m1/s1.
What are the key properties of (3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one?
(3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one has a molecular weight of 474.79 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one is sourced from PubChem (CID 158362036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).