(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

C13H22O4Si — CID 101392499

IUPAC(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)[C@H]2OCO[C@H]21
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(4,5)17-10-7-6-9(14)11-12(10)16-8-15-11/h6-7,10-12H,8H2,1-5H3/t10-,11-,12+/m1/s1
InChIKeyWGROJOLLKVSSSL-UTUOFQBUSA-N
MW270.40 g/mol
LogP2.26
Rot. Bonds2

About (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 101392499) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID101392499
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Name(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)[C@H]2OCO[C@H]21
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(4,5)17-10-7-6-9(14)11-12(10)16-8-15-11/h6-7,10-12H,8H2,1-5H3/t10-,11-,12+/m1/s1
InChIKeyWGROJOLLKVSSSL-UTUOFQBUSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.26
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

(3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808402
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10002445
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 14679840
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 23629598
(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-one
CID 101576209
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(3aR,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 11472451
(3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 69463144
(3aR,7aR)-3a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808406
(3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10339544
(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10447431
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(3-methylbut-3-en-1-ynyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10784895

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 101392499) is (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)[C@H]2OCO[C@H]21.
What is the InChIKey of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is WGROJOLLKVSSSL-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-13(2,3)18(4,5)17-10-7-6-9(14)11-12(10)16-8-15-11/h6-7,10-12H,8H2,1-5H3/t10-,11-,12+/m1/s1.
What are the key properties of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 270.40 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 101392499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).