[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate

C23H34O6 — CID 162661181

IUPAC[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate
SMILESC=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)C[C@H](C)CC)[C@H]12
InChIInChI=1S/C23H34O6/c1-7-13(2)11-19(25)29-22-20(14(3)9-8-10-27-17(6)24)15(4)12-18-21(22)16(5)23(26)28-18/h13-14,18,21-22H,5,7-12H2,1-4,6H3/t13-,14+,18-,21-,22-/m1/s1
InChIKeyVARCUXZWTHLZBR-RZWBUUGASA-N
MW406.52 g/mol
LogP4.13
Rot. Bonds9

About [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate

[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate (PubChem CID 162661181) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate.

Molecular Properties

Compound Name[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate
PubChem CID162661181
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate
SMILESC=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)C[C@H](C)CC)[C@H]12
InChIInChI=1S/C23H34O6/c1-7-13(2)11-19(25)29-22-20(14(3)9-8-10-27-17(6)24)15(4)12-18-21(22)16(5)23(26)28-18/h13-14,18,21-22H,5,7-12H2,1-4,6H3/t13-,14+,18-,21-,22-/m1/s1
InChIKeyVARCUXZWTHLZBR-RZWBUUGASA-N
XLogP4.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Michael_acceptor_1', '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]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate?
The IUPAC name of [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate (CID 162661181) is [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate.
What is the SMILES notation for [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate?
The canonical SMILES for [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate is C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)C[C@H](C)CC)[C@H]12.
What is the InChIKey of [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate?
The InChIKey is VARCUXZWTHLZBR-RZWBUUGASA-N. The full InChI is InChI=1S/C23H34O6/c1-7-13(2)11-19(25)29-22-20(14(3)9-8-10-27-17(6)24)15(4)12-18-21(22)16(5)23(26)28-18/h13-14,18,21-22H,5,7-12H2,1-4,6H3/t13-,14+,18-,21-,22-/m1/s1.
What are the key properties of [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate?
[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate has a molecular weight of 406.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate is sourced from PubChem (CID 162661181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).