1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione

C13H22O5Si — CID 135072092

IUPAC1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione
SMILESCC1(C)O[C@H]2O[C@H](C(=O)CC(=O)[Si](C)(C)C)C[C@H]2O1
InChIInChI=1S/C13H22O5Si/c1-13(2)17-10-7-9(16-12(10)18-13)8(14)6-11(15)19(3,4)5/h9-10,12H,6-7H2,1-5H3/t9-,10+,12+/m0/s1
InChIKeyOHYWKTGXFKSBMT-HOSYDEDBSA-N
MW286.40 g/mol
LogP1.66
Rot. Bonds4

About 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione

1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione (PubChem CID 135072092) has the molecular formula C13H22O5Si and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione.

Molecular Properties

Compound Name1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione
PubChem CID135072092
Molecular FormulaC13H22O5Si
Molecular Weight286.40 g/mol
Exact Mass286.12
IUPAC Name1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione
SMILESCC1(C)O[C@H]2O[C@H](C(=O)CC(=O)[Si](C)(C)C)C[C@H]2O1
InChIInChI=1S/C13H22O5Si/c1-13(2)17-10-7-9(16-12(10)18-13)8(14)6-11(15)19(3,4)5/h9-10,12H,6-7H2,1-5H3/t9-,10+,12+/m0/s1
InChIKeyOHYWKTGXFKSBMT-HOSYDEDBSA-N
XLogP1.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione with MolForge

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Related Compounds

1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione
CID 70182816
1-[(3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione
CID 70182817
1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione
CID 70271869
1-[(3aR,5S,6aR)-Tetrahydro-2,2-dimethylfuro[2,3-d]-1,3-dioxol-5-yl]-1-propanone
CID 156392143
1-[(3aR,5S,6aR)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one
CID 156404757
(3aR,4S)-6-methoxy-2,2-dimethyl-3'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935069
(3aR,4R)-6-methoxy-2,2-dimethyl-4'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935077
(4R,6aS)-6-methoxy-2,2-dimethyl-3'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935085
(4S,6aS)-6-methoxy-2,2-dimethyl-3'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935146
(4R,6aS)-6-methoxy-2,2-dimethyl-4'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935208
(4S,6aS)-6-methoxy-2,2-dimethyl-4'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935279
(3aR,4R)-6-methoxy-2,2-dimethyl-3'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935284

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione?
The IUPAC name of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione (CID 135072092) is 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione.
What is the SMILES notation for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione?
The canonical SMILES for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione is CC1(C)O[C@H]2O[C@H](C(=O)CC(=O)[Si](C)(C)C)C[C@H]2O1.
What is the InChIKey of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione?
The InChIKey is OHYWKTGXFKSBMT-HOSYDEDBSA-N. The full InChI is InChI=1S/C13H22O5Si/c1-13(2)17-10-7-9(16-12(10)18-13)8(14)6-11(15)19(3,4)5/h9-10,12H,6-7H2,1-5H3/t9-,10+,12+/m0/s1.
What are the key properties of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione?
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione has a molecular weight of 286.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-trimethylsilylpropane-1,3-dione is sourced from PubChem (CID 135072092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).