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

C15H26O4Si — CID 10913556

IUPAC(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2[C@H](O1)C(=O)C=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O4Si/c1-14(2,3)20(6,7)19-11-9-8-10(16)12-13(11)18-15(4,5)17-12/h8-9,11-13H,1-7H3/t11-,12-,13+/m1/s1
InChIKeyBCCOFNDPPMWOLJ-UPJWGTAASA-N
MW298.46 g/mol
LogP3.04
Rot. Bonds2

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

(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 10913556) has the molecular formula C15H26O4Si and a molecular weight of 298.46 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID10913556
Molecular FormulaC15H26O4Si
Molecular Weight298.46 g/mol
Exact Mass298.16
IUPAC Name(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2[C@H](O1)C(=O)C=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O4Si/c1-14(2,3)20(6,7)19-11-9-8-10(16)12-13(11)18-15(4,5)17-12/h8-9,11-13H,1-7H3/t11-,12-,13+/m1/s1
InChIKeyBCCOFNDPPMWOLJ-UPJWGTAASA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.04
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,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-9-one
CID 139262763
(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
CID 10858009
[(3aR,4S,5S,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 11071047
(1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 11277733
(1S,5R,6R)-5-trimethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101175779
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
CID 99772660
N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide
CID 11775377
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11100395
[(3aR,6S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl] acetate
CID 101358834
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
[(3aR,4R,7Z,11R,11aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,6,9,10-tetradehydro-3a,4,11,11a-tetrahydrocyclodeca[d][1,3]dioxol-11-yl]oxy-tert-butyl-dimethylsilane
CID 11305775
(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
CID 11429564

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 10913556) is (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is CC1(C)O[C@@H]2[C@H](O1)C(=O)C=C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is BCCOFNDPPMWOLJ-UPJWGTAASA-N. The full InChI is InChI=1S/C15H26O4Si/c1-14(2,3)20(6,7)19-11-9-8-10(16)12-13(11)18-15(4,5)17-12/h8-9,11-13H,1-7H3/t11-,12-,13+/m1/s1.
What are the key properties of (3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 298.46 g/mol, XLogP of 3.04, 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-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 10913556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).