(3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one

C16H28O4Si — CID 164667415

IUPAC(3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one
SMILESC=C1C(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O4Si/c1-10-11(9-18-21(7,8)15(2,3)4)13-14(12(10)17)20-16(5,6)19-13/h11,13-14H,1,9H2,2-8H3/t11-,13+,14-/m0/s1
InChIKeyMCUXNLMGEIFGQE-YUTCNCBUSA-N
MW312.48 g/mol
LogP3.28
Rot. Bonds3

About (3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one

(3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one (PubChem CID 164667415) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one
PubChem CID164667415
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name(3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one
SMILESC=C1C(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O4Si/c1-10-11(9-18-21(7,8)15(2,3)4)13-14(12(10)17)20-16(5,6)19-13/h11,13-14H,1,9H2,2-8H3/t11-,13+,14-/m0/s1
InChIKeyMCUXNLMGEIFGQE-YUTCNCBUSA-N
XLogP3.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one (CID 164667415) is (3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one is C=C1C(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one?
The InChIKey is MCUXNLMGEIFGQE-YUTCNCBUSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-10-11(9-18-21(7,8)15(2,3)4)13-14(12(10)17)20-16(5,6)19-13/h11,13-14H,1,9H2,2-8H3/t11-,13+,14-/m0/s1.
What are the key properties of (3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one?
(3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one has a molecular weight of 312.48 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-methylidene-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 164667415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).