(3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C15H24O4Si — CID 15891464

IUPAC(3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESC[C@@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OC(=O)[C@@H]21
InChIInChI=1S/C15H24O4Si/c1-9-7-8-10(19-20(5,6)15(2,3)4)12-11(9)13(16)18-14(12)17/h7-12H,1-6H3/t9-,10+,11-,12+/m1/s1
InChIKeyRELFVWQLXJNCHM-KXNHARMFSA-N
MW296.44 g/mol
LogP2.90
Rot. Bonds2

About (3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

(3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 15891464) has the molecular formula C15H24O4Si and a molecular weight of 296.44 g/mol. Its IUPAC name is (3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID15891464
Molecular FormulaC15H24O4Si
Molecular Weight296.44 g/mol
Exact Mass296.14
IUPAC Name(3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESC[C@@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OC(=O)[C@@H]21
InChIInChI=1S/C15H24O4Si/c1-9-7-8-10(19-20(5,6)15(2,3)4)12-11(9)13(16)18-14(12)17/h7-12H,1-6H3/t9-,10+,11-,12+/m1/s1
InChIKeyRELFVWQLXJNCHM-KXNHARMFSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11100395
(1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 11277733
(1R,5R,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10543628
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
8-[tert-butyl(dimethyl)silyl]oxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 12574465
(1R,2S,3S,4R,5R,7R,9R,11S,12S,15R)-8-[tert-butyl(dimethyl)silyl]oxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124820228
(1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 101334341
3-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydrochromen-2-one
CID 162711473
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(4S)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 10708674
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
tert-butyl-[(1R,4R)-4-chlorocyclohex-2-en-1-yl]oxy-dimethylsilane
CID 10658111

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 15891464) is (3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is C[C@@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OC(=O)[C@@H]21.
What is the InChIKey of (3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is RELFVWQLXJNCHM-KXNHARMFSA-N. The full InChI is InChI=1S/C15H24O4Si/c1-9-7-8-10(19-20(5,6)15(2,3)4)12-11(9)13(16)18-14(12)17/h7-12H,1-6H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of (3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 296.44 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 15891464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).