methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate

C19H32O7Si — CID 134930678

IUPACmethyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate
SMILESCOC(=O)C1=C[C@H](C)[C@@H](OCOCC[Si](C)(C)C)[C@H]2OC/C(=C\CO)[C@@]12O
InChIInChI=1S/C19H32O7Si/c1-13-10-15(18(21)23-2)19(22)14(6-7-20)11-25-17(19)16(13)26-12-24-8-9-27(3,4)5/h6,10,13,16-17,20,22H,7-9,11-12H2,1-5H3/b14-6+/t13-,16+,17+,19+/m0/s1
InChIKeyCPRLUYVRIFNMFQ-YUYSUCEHSA-N
MW400.54 g/mol
LogP1.48
Rot. Bonds8

About methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate

methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate (PubChem CID 134930678) has the molecular formula C19H32O7Si and a molecular weight of 400.54 g/mol. Its IUPAC name is methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate
PubChem CID134930678
Molecular FormulaC19H32O7Si
Molecular Weight400.54 g/mol
Exact Mass400.19
IUPAC Namemethyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate
SMILESCOC(=O)C1=C[C@H](C)[C@@H](OCOCC[Si](C)(C)C)[C@H]2OC/C(=C\CO)[C@@]12O
InChIInChI=1S/C19H32O7Si/c1-13-10-15(18(21)23-2)19(22)14(6-7-20)11-25-17(19)16(13)26-12-24-8-9-27(3,4)5/h6,10,13,16-17,20,22H,7-9,11-12H2,1-5H3/b14-6+/t13-,16+,17+,19+/m0/s1
InChIKeyCPRLUYVRIFNMFQ-YUYSUCEHSA-N
XLogP1.48
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate with MolForge

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Related Compounds

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[(3aS,4S,5R,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate
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3,13-Dihydroxy-2-(1-hydroxyheptyl)-10-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,15-trione
CID 31181
Southern diol
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ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate
CID 44564018
[(1R,2S,5R,6R,7S,9Z,11S)-5-(hydroxymethyl)-11-methoxy-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
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[(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 163016561
[(3aR,4S,5R,6Z,10E,11aR)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] 2-methylpropanoate
CID 163024481

Frequently Asked Questions

What is the IUPAC name of methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate?
The IUPAC name of methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate (CID 134930678) is methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate is COC(=O)C1=C[C@H](C)[C@@H](OCOCC[Si](C)(C)C)[C@H]2OC/C(=C\CO)[C@@]12O.
What is the InChIKey of methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate?
The InChIKey is CPRLUYVRIFNMFQ-YUYSUCEHSA-N. The full InChI is InChI=1S/C19H32O7Si/c1-13-10-15(18(21)23-2)19(22)14(6-7-20)11-25-17(19)16(13)26-12-24-8-9-27(3,4)5/h6,10,13,16-17,20,22H,7-9,11-12H2,1-5H3/b14-6+/t13-,16+,17+,19+/m0/s1.
What are the key properties of methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate?
methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate has a molecular weight of 400.54 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate is sourced from PubChem (CID 134930678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).