(3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one

C26H42O4Si — CID 25052807

IUPAC(3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one
SMILESCC(=O)/C=C/[C@@]12OC(=O)C[C@@H]1[C@@](C)(CCC=C(C)C)CC=C2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H42O4Si/c1-19(2)11-10-14-25(7)15-13-21(18-29-31(8,9)24(4,5)6)26(16-12-20(3)27)22(25)17-23(28)30-26/h11-13,16,22H,10,14-15,17-18H2,1-9H3/b16-12+/t22-,25+,26+/m1/s1
InChIKeyZZVTXLTZVPIXDD-ZRXKNTIMSA-N
MW446.70 g/mol
LogP6.54
Rot. Bonds8

About (3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one

(3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one (PubChem CID 25052807) has the molecular formula C26H42O4Si and a molecular weight of 446.70 g/mol. Its IUPAC name is (3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one
PubChem CID25052807
Molecular FormulaC26H42O4Si
Molecular Weight446.70 g/mol
Exact Mass446.29
IUPAC Name(3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one
SMILESCC(=O)/C=C/[C@@]12OC(=O)C[C@@H]1[C@@](C)(CCC=C(C)C)CC=C2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H42O4Si/c1-19(2)11-10-14-25(7)15-13-21(18-29-31(8,9)24(4,5)6)26(16-12-20(3)27)22(25)17-23(28)30-26/h11-13,16,22H,10,14-15,17-18H2,1-9H3/b16-12+/t22-,25+,26+/m1/s1
InChIKeyZZVTXLTZVPIXDD-ZRXKNTIMSA-N
XLogP6.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,5S,5aS,8S,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-5,8,10a-trimethyl-10-oxo-1,2,4,5,5a,8-hexahydrobenzo[f]azulene-9-carboxylate
CID 49831736
ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate
CID 56956557
(4R,6aS)-6a-((S,E)-4-(1-((tert-butyldimethylsilyl)oxy)ethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-4-methyl-4,5,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
CID 91758439
4-[(1S)-2-[(1R,2R)-1-ethenyl-2-methyl-5-oxocyclopentyl]-1-triethylsilyloxyethyl]-3-methyl-2H-furan-5-one
CID 101909756
(3aS,4R,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one
CID 102481960
ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
CID 134941503
(3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one
CID 134960285
(3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one
CID 154720438
ethyl (E)-3-((3aS,7aR)-3a-cyclohexyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408927
ethyl (E)-3-((3aS,7aR)-3a-butyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408929
(4S,5S)-5-[(4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl]-4-propan-2-yl-4-trimethylsilyloxyoxolan-2-one
CID 10597492
methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
CID 59566124

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one (CID 25052807) is (3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one is CC(=O)/C=C/[C@@]12OC(=O)C[C@@H]1[C@@](C)(CCC=C(C)C)CC=C2CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one?
The InChIKey is ZZVTXLTZVPIXDD-ZRXKNTIMSA-N. The full InChI is InChI=1S/C26H42O4Si/c1-19(2)11-10-14-25(7)15-13-21(18-29-31(8,9)24(4,5)6)26(16-12-20(3)27)22(25)17-23(28)30-26/h11-13,16,22H,10,14-15,17-18H2,1-9H3/b16-12+/t22-,25+,26+/m1/s1.
What are the key properties of (3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one?
(3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one has a molecular weight of 446.70 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 25052807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).