1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one

C18H34O4Si — CID 15515436

IUPAC1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
SMILESCC(=O)C[C@@]12OC(C)(C)O[C@@H]1CCC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4Si/c1-13(19)12-18-14(20-17(5,6)22-18)10-9-11-15(18)21-23(7,8)16(2,3)4/h14-15H,9-12H2,1-8H3/t14-,15+,18-/m1/s1
InChIKeyCOLNRSCPUKYLBB-RVKKMQEKSA-N
MW342.55 g/mol
LogP4.43
Rot. Bonds4

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

1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one (PubChem CID 15515436) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is 1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
PubChem CID15515436
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
SMILESCC(=O)C[C@@]12OC(C)(C)O[C@@H]1CCC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4Si/c1-13(19)12-18-14(20-17(5,6)22-18)10-9-11-15(18)21-23(7,8)16(2,3)4/h14-15H,9-12H2,1-8H3/t14-,15+,18-/m1/s1
InChIKeyCOLNRSCPUKYLBB-RVKKMQEKSA-N
XLogP4.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one with MolForge

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Related Compounds

2-(Tert-butyldimethylsilyloxymethyl)-3,4-(dimethylmethylenedioxy)-5-(1-ethoxyethoxy)cyclohexanone
CID 54553760
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 139633718
1-[(3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propan-1-one
CID 169294451
(4R,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-6-one
CID 10735076
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one
CID 10882496
(3aR,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 11245306
[(5S,7S)-7a-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-yl] acetate
CID 11295299
(3aR,6S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-trimethylsilyloxy-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 11325813
(2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
CID 11811746
(3aS,7aS)-3a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one
CID 12136295
(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,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 101205879

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one?
The IUPAC name of 1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one (CID 15515436) is 1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one.
What is the SMILES notation for 1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one?
The canonical SMILES for 1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one is CC(=O)C[C@@]12OC(C)(C)O[C@@H]1CCC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one?
The InChIKey is COLNRSCPUKYLBB-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-13(19)12-18-14(20-17(5,6)22-18)10-9-11-15(18)21-23(7,8)16(2,3)4/h14-15H,9-12H2,1-8H3/t14-,15+,18-/m1/s1.
What are the key properties of 1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one?
1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one has a molecular weight of 342.55 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one is sourced from PubChem (CID 15515436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).