(3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one

C14H24O3Si — CID 45378979

IUPAC(3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@@H]2C(C[Si](C)(C)C)=CC(=O)C[C@]2(C)O1
InChIInChI=1S/C14H24O3Si/c1-13(2)16-12-10(9-18(4,5)6)7-11(15)8-14(12,3)17-13/h7,12H,8-9H2,1-6H3/t12-,14+/m1/s1
InChIKeyVNVAKKGGRJWMPJ-OCCSQVGLSA-N
MW268.43 g/mol
LogP3.13
Rot. Bonds2

About (3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one

(3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one (PubChem CID 45378979) has the molecular formula C14H24O3Si and a molecular weight of 268.43 g/mol. Its IUPAC name is (3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one
PubChem CID45378979
Molecular FormulaC14H24O3Si
Molecular Weight268.43 g/mol
Exact Mass268.15
IUPAC Name(3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@@H]2C(C[Si](C)(C)C)=CC(=O)C[C@]2(C)O1
InChIInChI=1S/C14H24O3Si/c1-13(2)16-12-10(9-18(4,5)6)7-11(15)8-14(12,3)17-13/h7,12H,8-9H2,1-6H3/t12-,14+/m1/s1
InChIKeyVNVAKKGGRJWMPJ-OCCSQVGLSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023970
(2R,3aS,7aR)-3a,7,7a-trimethyl-2-propan-2-yl-4H-1,3-benzodioxol-5-one
CID 135041990
(3aR,7aS)-7-ethyl-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 11788824
(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one
CID 101271793

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one (CID 45378979) is (3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one is CC1(C)O[C@@H]2C(C[Si](C)(C)C)=CC(=O)C[C@]2(C)O1.
What is the InChIKey of (3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one?
The InChIKey is VNVAKKGGRJWMPJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H24O3Si/c1-13(2)16-12-10(9-18(4,5)6)7-11(15)8-14(12,3)17-13/h7,12H,8-9H2,1-6H3/t12-,14+/m1/s1.
What are the key properties of (3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one?
(3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one has a molecular weight of 268.43 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 45378979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).