(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

C15H26O4Si — CID 11120083

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

About (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (PubChem CID 11120083) has the molecular formula C15H26O4Si and a molecular weight of 298.46 g/mol. Its IUPAC name is (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
PubChem CID11120083
Molecular FormulaC15H26O4Si
Molecular Weight298.46 g/mol
Exact Mass298.16
IUPAC Name(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C=C[C@H]2O1
InChIInChI=1S/C15H26O4Si/c1-14(2,3)20(6,7)19-12-10(16)8-9-11-13(12)18-15(4,5)17-11/h8-9,11-13H,1-7H3/t11-,12-,13-/m1/s1
InChIKeyMCDHZCKWJYLGEH-JHJVBQTASA-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,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
ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101472099
(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-one
CID 101576209
[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
CID 102288158
(2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135024283
9-[[Tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 166438065
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(3aS,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 69621031
(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
(-) 3-[(tert-Butyldimethylsilyl)oxymethyl] 4,5-isopropylidene-2-cyclopentenone
CID 360529

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (CID 11120083) is (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is CC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C=C[C@H]2O1.
What is the InChIKey of (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is MCDHZCKWJYLGEH-JHJVBQTASA-N. The full InChI is InChI=1S/C15H26O4Si/c1-14(2,3)20(6,7)19-12-10(16)8-9-11-13(12)18-15(4,5)17-11/h8-9,11-13H,1-7H3/t11-,12-,13-/m1/s1.
What are the key properties of (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-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 (3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 11120083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).