methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C25H42O7Si — CID 101114502

IUPACmethyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H]([C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2COC(C)(C)O2)C=C[C@@H]2COC(=O)[C@@H]12
InChIInChI=1S/C25H42O7Si/c1-14(2)33(15(3)4,16(5)6)32-22(19-13-30-25(7,8)31-19)18-11-10-17-12-29-24(27)20(17)21(18)23(26)28-9/h10-11,14-22H,12-13H2,1-9H3/t17-,18-,19-,20-,21+,22+/m1/s1
InChIKeyADSSCIVKQJOWMT-VXAPCQRLSA-N
MW482.69 g/mol
LogP4.46
Rot. Bonds8

About methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 101114502) has the molecular formula C25H42O7Si and a molecular weight of 482.69 g/mol. Its IUPAC name is methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID101114502
Molecular FormulaC25H42O7Si
Molecular Weight482.69 g/mol
Exact Mass482.27
IUPAC Namemethyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H]([C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2COC(C)(C)O2)C=C[C@@H]2COC(=O)[C@@H]12
InChIInChI=1S/C25H42O7Si/c1-14(2)33(15(3)4,16(5)6)32-22(19-13-30-25(7,8)31-19)18-11-10-17-12-29-24(27)20(17)21(18)23(26)28-9/h10-11,14-22H,12-13H2,1-9H3/t17-,18-,19-,20-,21+,22+/m1/s1
InChIKeyADSSCIVKQJOWMT-VXAPCQRLSA-N
XLogP4.46
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.69
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate with MolForge

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Related Compounds

methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 11184006
methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 102398079
methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 134889469
dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate
CID 11230543
methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51014980
methyl (3aS,4R,5R,7aS)-3-oxo-5-[(1E,3E)-penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 11254028
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 11067559
methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 101436710
(3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione
CID 11323854
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
methyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 130024154

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 101114502) is methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is COC(=O)[C@H]1[C@H]([C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2COC(C)(C)O2)C=C[C@@H]2COC(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is ADSSCIVKQJOWMT-VXAPCQRLSA-N. The full InChI is InChI=1S/C25H42O7Si/c1-14(2)33(15(3)4,16(5)6)32-22(19-13-30-25(7,8)31-19)18-11-10-17-12-29-24(27)20(17)21(18)23(26)28-9/h10-11,14-22H,12-13H2,1-9H3/t17-,18-,19-,20-,21+,22+/m1/s1.
What are the key properties of methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 482.69 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 101114502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).