(3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one

C18H32O5Si — CID 11046512

IUPAC(3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one
SMILESCOCOC[C@@]12CCC(O[Si](C)(C)C(C)(C)C)=C(C)[C@@H]1C(=O)OC2
InChIInChI=1S/C18H32O5Si/c1-13-14(23-24(6,7)17(2,3)4)8-9-18(10-21-12-20-5)11-22-16(19)15(13)18/h15H,8-12H2,1-7H3/t15-,18-/m1/s1
InChIKeyBBKPKVZUPGONLP-CRAIPNDOSA-N
MW356.54 g/mol
LogP3.86
Rot. Bonds6

About (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one

(3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one (PubChem CID 11046512) has the molecular formula C18H32O5Si and a molecular weight of 356.54 g/mol. Its IUPAC name is (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one
PubChem CID11046512
Molecular FormulaC18H32O5Si
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Name(3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one
SMILESCOCOC[C@@]12CCC(O[Si](C)(C)C(C)(C)C)=C(C)[C@@H]1C(=O)OC2
InChIInChI=1S/C18H32O5Si/c1-13-14(23-24(6,7)17(2,3)4)8-9-18(10-21-12-20-5)11-22-16(19)15(13)18/h15H,8-12H2,1-7H3/t15-,18-/m1/s1
InChIKeyBBKPKVZUPGONLP-CRAIPNDOSA-N
XLogP3.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopent-2-en-1-yl]cyclohexan-1-one
CID 124827096
tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane
CID 155929220
tert-butyl-(3-ethenyl-2-methylcyclopenten-1-yl)oxy-dimethylsilane
CID 101362694
[7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate
CID 102159256
tert-butyl-dimethyl-(2-methyl-3-prop-2-ynylcyclohexen-1-yl)oxysilane
CID 12026901
2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde
CID 101441308
methyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11694918
[(1R)-2-bromo-3-(methoxymethoxymethyl)-4,4-dimethylcyclohexyl]oxy-tert-butyl-dimethylsilane
CID 102245911
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533
3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclobut-3-ene-1,2-dione
CID 59805381
(6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one
CID 135012281
tert-butyl-dimethyl-[(5-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]silane
CID 102070368

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one (CID 11046512) is (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one is COCOC[C@@]12CCC(O[Si](C)(C)C(C)(C)C)=C(C)[C@@H]1C(=O)OC2.
What is the InChIKey of (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one?
The InChIKey is BBKPKVZUPGONLP-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H32O5Si/c1-13-14(23-24(6,7)17(2,3)4)8-9-18(10-21-12-20-5)11-22-16(19)15(13)18/h15H,8-12H2,1-7H3/t15-,18-/m1/s1.
What are the key properties of (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one?
(3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one has a molecular weight of 356.54 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(methoxymethoxymethyl)-7-methyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 11046512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).