(3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one

C15H28O4Si — CID 11335604

IUPAC(3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]2O1
InChIInChI=1S/C15H28O4Si/c1-14(2,3)20(6,7)19-10-8-11(16)13-12(9-10)17-15(4,5)18-13/h10,12-13H,8-9H2,1-7H3/t10-,12+,13-/m1/s1
InChIKeyJMGXLWHCHZNLLU-KGYLQXTDSA-N
MW300.47 g/mol
LogP3.26
Rot. Bonds2

About (3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one

(3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one (PubChem CID 11335604) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is (3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
PubChem CID11335604
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name(3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]2O1
InChIInChI=1S/C15H28O4Si/c1-14(2,3)20(6,7)19-10-8-11(16)13-12(9-10)17-15(4,5)18-13/h10,12-13H,8-9H2,1-7H3/t10-,12+,13-/m1/s1
InChIKeyJMGXLWHCHZNLLU-KGYLQXTDSA-N
XLogP3.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one
CID 44573141
(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexan-1-one
CID 101576205
6,7,8-Trimethoxy-1,4-dioxaspiro[4.5]decan-9-one
CID 134860832
(3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 11121967
(3aS,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 169294437
(3aS,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 174141685
(1R,3R,7R,9R)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 10681623
(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 11243532
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,7a-trimethyl-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-one
CID 23629597
(3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 46180362
(1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one
CID 101154036
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 101154037

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one (CID 11335604) is (3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one is CC1(C)O[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]2O1.
What is the InChIKey of (3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is JMGXLWHCHZNLLU-KGYLQXTDSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-14(2,3)20(6,7)19-10-8-11(16)13-12(9-10)17-15(4,5)18-13/h10,12-13H,8-9H2,1-7H3/t10-,12+,13-/m1/s1.
What are the key properties of (3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
(3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 300.47 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 11335604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).