(3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

C16H28O4Si — CID 10638882

IUPAC(3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2CC(CO[Si](C)(C)C(C)(C)C)=CC(=O)[C@@H]2O1
InChIInChI=1S/C16H28O4Si/c1-15(2,3)21(6,7)18-10-11-8-12(17)14-13(9-11)19-16(4,5)20-14/h8,13-14H,9-10H2,1-7H3/t13-,14+/m1/s1
InChIKeyPQTWACNVFQDHNC-KGLIPLIRSA-N
MW312.48 g/mol
LogP3.43
Rot. Bonds3

About (3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

(3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 10638882) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is (3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID10638882
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name(3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2CC(CO[Si](C)(C)C(C)(C)C)=CC(=O)[C@@H]2O1
InChIInChI=1S/C16H28O4Si/c1-15(2,3)21(6,7)18-10-11-8-12(17)14-13(9-11)19-16(4,5)20-14/h8,13-14H,9-10H2,1-7H3/t13-,14+/m1/s1
InChIKeyPQTWACNVFQDHNC-KGLIPLIRSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.43
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

(4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-one
CID 10914973
(3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 88558829
(3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 88558831
(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
methyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11325756
(3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one
CID 11727145
(3aS,7aS)-3a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one
CID 12136296
(2R,3R,4aR,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
CID 44598081
(2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
CID 53497019
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one
CID 56590641
(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one
CID 56590710
(2S,3S,4aR,8S,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 60195677

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 10638882) is (3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is CC1(C)O[C@@H]2CC(CO[Si](C)(C)C(C)(C)C)=CC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is PQTWACNVFQDHNC-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-15(2,3)21(6,7)18-10-11-8-12(17)14-13(9-11)19-16(4,5)20-14/h8,13-14H,9-10H2,1-7H3/t13-,14+/m1/s1.
What are the key properties of (3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 312.48 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 10638882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).