(3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one

C12H22O4Si — CID 46180362

IUPAC(3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2CC[C@@H](O[Si](C)(C)C)C(=O)[C@@H]2O1
InChIInChI=1S/C12H22O4Si/c1-12(2)14-9-7-6-8(16-17(3,4)5)10(13)11(9)15-12/h8-9,11H,6-7H2,1-5H3/t8-,9-,11-/m1/s1
InChIKeyUDGNPWVJRBRMPH-FXPVBKGRSA-N
MW258.39 g/mol
LogP2.09
Rot. Bonds2

About (3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one

(3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one (PubChem CID 46180362) has the molecular formula C12H22O4Si and a molecular weight of 258.39 g/mol. Its IUPAC name is (3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
PubChem CID46180362
Molecular FormulaC12H22O4Si
Molecular Weight258.39 g/mol
Exact Mass258.13
IUPAC Name(3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2CC[C@@H](O[Si](C)(C)C)C(=O)[C@@H]2O1
InChIInChI=1S/C12H22O4Si/c1-12(2)14-9-7-6-8(16-17(3,4)5)10(13)11(9)15-12/h8-9,11H,6-7H2,1-5H3/t8-,9-,11-/m1/s1
InChIKeyUDGNPWVJRBRMPH-FXPVBKGRSA-N
XLogP2.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
CID 10879242
(3aR,5R,7aR)-5-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 46180438
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,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione
CID 57092323
7,7-Dihydroxy-5-methoxy-2,2-dimethyl-3a,5,6,7a-tetrahydro-1,3-benzodioxol-4-one
CID 140381096
(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,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 11335604

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one (CID 46180362) is (3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one is CC1(C)O[C@@H]2CC[C@@H](O[Si](C)(C)C)C(=O)[C@@H]2O1.
What is the InChIKey of (3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is UDGNPWVJRBRMPH-FXPVBKGRSA-N. The full InChI is InChI=1S/C12H22O4Si/c1-12(2)14-9-7-6-8(16-17(3,4)5)10(13)11(9)15-12/h8-9,11H,6-7H2,1-5H3/t8-,9-,11-/m1/s1.
What are the key properties of (3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
(3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 258.39 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-2,2-dimethyl-5-trimethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 46180362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).