[(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate

C18H32O5Si — CID 10642029

IUPAC[(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)O[C@H]1C=C(CCO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H32O5Si/c1-12(19)21-14-11-13(15-16(14)23-18(5,6)22-15)9-10-20-24(7,8)17(2,3)4/h11,14-16H,9-10H2,1-8H3/t14-,15+,16-/m0/s1
InChIKeySMEYWTCQBOVUEE-XHSDSOJGSA-N
MW356.54 g/mol
LogP3.79
Rot. Bonds5

About [(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate

[(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate (PubChem CID 10642029) has the molecular formula C18H32O5Si and a molecular weight of 356.54 g/mol. Its IUPAC name is [(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate
PubChem CID10642029
Molecular FormulaC18H32O5Si
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Name[(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)O[C@H]1C=C(CCO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H32O5Si/c1-12(19)21-14-11-13(15-16(14)23-18(5,6)22-15)9-10-20-24(7,8)17(2,3)4/h11,14-16H,9-10H2,1-8H3/t14-,15+,16-/m0/s1
InChIKeySMEYWTCQBOVUEE-XHSDSOJGSA-N
XLogP3.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate?
The IUPAC name of [(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate (CID 10642029) is [(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate.
What is the SMILES notation for [(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate?
The canonical SMILES for [(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate is CC(=O)O[C@H]1C=C(CCO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate?
The InChIKey is SMEYWTCQBOVUEE-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H32O5Si/c1-12(19)21-14-11-13(15-16(14)23-18(5,6)22-15)9-10-20-24(7,8)17(2,3)4/h11,14-16H,9-10H2,1-8H3/t14-,15+,16-/m0/s1.
What are the key properties of [(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate?
[(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate has a molecular weight of 356.54 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 10642029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).