(3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

C15H28O4Si — CID 99960782

IUPAC(3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@H](O1)C(=O)C[C@@H]2C(C)(C)O[SiH2]C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-13(2,3)20-19-14(4,5)9-8-10(16)12-11(9)17-15(6,7)18-12/h9,11-12H,8,20H2,1-7H3/t9-,11-,12+/m0/s1
InChIKeySEDZFMTWQONWIJ-ZMLRMANQSA-N
MW300.47 g/mol
LogP2.19
Rot. Bonds3

About (3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

(3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 99960782) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is (3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID99960782
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name(3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@H](O1)C(=O)C[C@@H]2C(C)(C)O[SiH2]C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-13(2,3)20-19-14(4,5)9-8-10(16)12-11(9)17-15(6,7)18-12/h9,11-12H,8,20H2,1-7H3/t9-,11-,12+/m0/s1
InChIKeySEDZFMTWQONWIJ-ZMLRMANQSA-N
XLogP2.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one with MolForge

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Related Compounds

2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 76803060
6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 15674842
(3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 167461286
tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167462015
(1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione
CID 139091796
2,2,5-trimethyl-6-(2-phenylpropan-2-yloxy)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 18341655
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
[(R)-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
CID 100983038
(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-9-one
CID 139262763
[(3aR,6S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl] acetate
CID 101358834

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 99960782) is (3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is CC1(C)O[C@@H]2[C@H](O1)C(=O)C[C@@H]2C(C)(C)O[SiH2]C(C)(C)C.
What is the InChIKey of (3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is SEDZFMTWQONWIJ-ZMLRMANQSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-13(2,3)20-19-14(4,5)9-8-10(16)12-11(9)17-15(6,7)18-12/h9,11-12H,8,20H2,1-7H3/t9-,11-,12+/m0/s1.
What are the key properties of (3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
(3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 300.47 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 99960782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).