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

C15H28O4Si — CID 11243532

IUPAC(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@@H]2[C@@H](CC(=O)C[C@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C15H28O4Si/c1-14(2,3)20(6,7)19-12-9-10(16)8-11-13(12)18-15(4,5)17-11/h11-13H,8-9H2,1-7H3/t11-,12-,13-/m1/s1
InChIKeyOCCKUMYEPFRLAR-JHJVBQTASA-N
MW300.47 g/mol
LogP3.26
Rot. Bonds2

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

(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (PubChem CID 11243532) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
PubChem CID11243532
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@@H]2[C@@H](CC(=O)C[C@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C15H28O4Si/c1-14(2,3)20(6,7)19-12-9-10(16)8-11-13(12)18-15(4,5)17-11/h11-13H,8-9H2,1-7H3/t11-,12-,13-/m1/s1
InChIKeyOCCKUMYEPFRLAR-JHJVBQTASA-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

(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexan-1-one
CID 101576205
(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
(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
(2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one
CID 12987020
(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
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexan-1-one
CID 101576206
(3aS,5R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 102573699

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (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) is (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is CC1(C)O[C@@H]2[C@@H](CC(=O)C[C@H]2O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is OCCKUMYEPFRLAR-JHJVBQTASA-N. The full InChI is InChI=1S/C15H28O4Si/c1-14(2,3)20(6,7)19-12-9-10(16)8-11-13(12)18-15(4,5)17-11/h11-13H,8-9H2,1-7H3/t11-,12-,13-/m1/s1.
What are the key properties of (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-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 (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 11243532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).