(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

C25H42O4Si — CID 134941961

IUPAC(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
SMILESCC(C)=CCC[C@@]1(C)CC=C2CO[C@H]3CC(=O)O[C@@]23[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42O4Si/c1-18(2)10-9-13-24(6)14-11-19-17-27-21-16-22(26)29-25(19,21)20(24)12-15-28-30(7,8)23(3,4)5/h10-11,20-21H,9,12-17H2,1-8H3/t20-,21+,24+,25-/m1/s1
InChIKeyWSWQBQOZDNRABT-HWIPXOPOSA-N
MW434.69 g/mol
LogP6.18
Rot. Bonds7

About (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

(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 (PubChem CID 134941961) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134941961
Molecular FormulaC25H42O4Si
Molecular Weight434.69 g/mol
Exact Mass434.29
IUPAC Name(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
SMILESCC(C)=CCC[C@@]1(C)CC=C2CO[C@H]3CC(=O)O[C@@]23[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42O4Si/c1-18(2)10-9-13-24(6)14-11-19-17-27-21-16-22(26)29-25(19,21)20(24)12-15-28-30(7,8)23(3,4)5/h10-11,20-21H,9,12-17H2,1-8H3/t20-,21+,24+,25-/m1/s1
InChIKeyWSWQBQOZDNRABT-HWIPXOPOSA-N
XLogP6.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 56.18
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'}

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Related Compounds

(3S,3aS,6R,7R,7aR)-Menthyl-1,6,7,7a-tetrahydro-3-(1,1-dimethylethyl)-1-oxo-3H-3a,6-epoxyisobenzofuran-7-carboxylate
CID 11108279
(1R,2S,9S,10S,15R)-2,15-dimethyl-10-trimethylsilyloxy-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-en-5-one
CID 168305170
(1S,5S,6R,9S,10S,12R,15S)-9-but-3-enyl-15-[tert-butyl(dimethyl)silyl]oxy-10,14,17,17-tetramethyl-12-triethylsilyloxy-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-ene-3,7-dione
CID 10897504
(1S,5S,6R,7S,8S,12S,15S)-7,10,10,14,17,17-hexamethyl-3-oxo-15-tri(propan-2-yl)silyloxy-2,4,9,11-tetraoxatetracyclo[11.3.1.01,5.08,12]heptadec-13-ene-6-carbaldehyde
CID 10907610
methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate
CID 10994751
ethyl (1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11035220
(3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(trimethylsilyloxy)-6,7-dihydro-3H-2-benzofuran-1-one
CID 11101011
(1S,5S,8R,10R)-7-trimethylsilyloxy-4,9,12-trioxatetracyclo[6.5.1.01,10.05,10]tetradec-6-en-13-one
CID 11989359
(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
methyl (3aS,7aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-3-tri(propan-2-yl)silyloxy-3,4,5,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
CID 16111184
[(1S,2S,3S,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-triacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate
CID 23247218
methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate
CID 25104916

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC[C@@]1(C)CC=C2CO[C@H]3CC(=O)O[C@@]23[C@@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is WSWQBQOZDNRABT-HWIPXOPOSA-N. The full InChI is InChI=1S/C25H42O4Si/c1-18(2)10-9-13-24(6)14-11-19-17-27-21-16-22(26)29-25(19,21)20(24)12-15-28-30(7,8)23(3,4)5/h10-11,20-21H,9,12-17H2,1-8H3/t20-,21+,24+,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.69 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134941961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).