(3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione

C18H28O5Si — CID 12992197

IUPAC(3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OCC2=CC[C@H]3C(=O)OC(=O)[C@H]3[C@H]21
InChIInChI=1S/C18H28O5Si/c1-10(23-24(5,6)18(2,3)4)15-13-11(9-21-15)7-8-12-14(13)17(20)22-16(12)19/h7,10,12-15H,8-9H2,1-6H3/t10-,12+,13-,14+,15-/m0/s1
InChIKeyGULYESDHPPVPLQ-PMTDCRIQSA-N
MW352.50 g/mol
LogP3.06
Rot. Bonds3

About (3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione

(3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione (PubChem CID 12992197) has the molecular formula C18H28O5Si and a molecular weight of 352.50 g/mol. Its IUPAC name is (3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione
PubChem CID12992197
Molecular FormulaC18H28O5Si
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name(3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OCC2=CC[C@H]3C(=O)OC(=O)[C@H]3[C@H]21
InChIInChI=1S/C18H28O5Si/c1-10(23-24(5,6)18(2,3)4)15-13-11(9-21-15)7-8-12-14(13)17(20)22-16(12)19/h7,10,12-15H,8-9H2,1-6H3/t10-,12+,13-,14+,15-/m0/s1
InChIKeyGULYESDHPPVPLQ-PMTDCRIQSA-N
XLogP3.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Inolene
CID 5468862
1-[(1R,2R,3S,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone
CID 16007267
1-[(1R,2R,3S,8R,10E,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone
CID 50941200
(1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde
CID 53465584
(4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one
CID 71739161
(3aS,8S,9R,9aS)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one
CID 134941961
methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134980125
ethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate
CID 162411364
ethyl (1S,4R,9S,10R,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate
CID 162411365
(1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one
CID 54742927
dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate
CID 11731126
methyl 2-((2S,3S,4R,5R)-5-((S)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-2-(((2R,4R,6S)-4-methyl-3-methylene-6-(2-((2S,5S)-3-methylene-5-(3-((triethylsilyl)oxy)propyl)tetrahydrofuran-2-yl)ethyl)tetrahydro-2H-pyran-2-yl)methyl)tetrahydrofuran-3-yl)acetate
CID 131749854

Frequently Asked Questions

What is the IUPAC name of (3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione?
The IUPAC name of (3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione (CID 12992197) is (3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione.
What is the SMILES notation for (3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione?
The canonical SMILES for (3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OCC2=CC[C@H]3C(=O)OC(=O)[C@H]3[C@H]21.
What is the InChIKey of (3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione?
The InChIKey is GULYESDHPPVPLQ-PMTDCRIQSA-N. The full InChI is InChI=1S/C18H28O5Si/c1-10(23-24(5,6)18(2,3)4)15-13-11(9-21-15)7-8-12-14(13)17(20)22-16(12)19/h7,10,12-15H,8-9H2,1-6H3/t10-,12+,13-,14+,15-/m0/s1.
What are the key properties of (3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione?
(3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione has a molecular weight of 352.50 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione is sourced from PubChem (CID 12992197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).