[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate

C26H34O7S — CID 122182929

IUPAC[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate
SMILESCC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)C(CSCCO)[C@H]2[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H34O7S/c1-16(8-7-12-31-18(3)28)22-17(2)14-21-23(20(26(30)32-21)15-34-13-11-27)24(22)33-25(29)19-9-5-4-6-10-19/h4-6,9-10,16,20-21,23-24,27H,7-8,11-15H2,1-3H3/t16-,20?,21+,23+,24+/m0/s1
InChIKeyFFVDFGCSXCTFPA-SNCWXKDTSA-N
MW490.62 g/mol
LogP3.79
Rot. Bonds11

About [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate

[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate (PubChem CID 122182929) has the molecular formula C26H34O7S and a molecular weight of 490.62 g/mol. Its IUPAC name is [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate
PubChem CID122182929
Molecular FormulaC26H34O7S
Molecular Weight490.62 g/mol
Exact Mass490.20
IUPAC Name[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate
SMILESCC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)C(CSCCO)[C@H]2[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H34O7S/c1-16(8-7-12-31-18(3)28)22-17(2)14-21-23(20(26(30)32-21)15-34-13-11-27)24(22)33-25(29)19-9-5-4-6-10-19/h4-6,9-10,16,20-21,23-24,27H,7-8,11-15H2,1-3H3/t16-,20?,21+,23+,24+/m0/s1
InChIKeyFFVDFGCSXCTFPA-SNCWXKDTSA-N
XLogP3.79
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate?
The IUPAC name of [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate (CID 122182929) is [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate.
What is the SMILES notation for [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate?
The canonical SMILES for [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate is CC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)C(CSCCO)[C@H]2[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate?
The InChIKey is FFVDFGCSXCTFPA-SNCWXKDTSA-N. The full InChI is InChI=1S/C26H34O7S/c1-16(8-7-12-31-18(3)28)22-17(2)14-21-23(20(26(30)32-21)15-34-13-11-27)24(22)33-25(29)19-9-5-4-6-10-19/h4-6,9-10,16,20-21,23-24,27H,7-8,11-15H2,1-3H3/t16-,20?,21+,23+,24+/m0/s1.
What are the key properties of [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate?
[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate has a molecular weight of 490.62 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-3-(2-hydroxyethylsulfanylmethyl)-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl] benzoate is sourced from PubChem (CID 122182929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).