[(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate

C19H25ClO6 — CID 164623290

IUPAC[(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
SMILESC=C1C(=O)O[C@@H]2CC(=C)C(Cl)([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C19H25ClO6/c1-10(7-6-8-24-13(4)21)19(20)11(2)9-15-16(12(3)18(23)26-15)17(19)25-14(5)22/h10,15-17H,2-3,6-9H2,1,4-5H3/t10-,15+,16+,17-,19?/m0/s1
InChIKeyAIJMQAXUTKHOLO-MIBAMZGGSA-N
MW384.86 g/mol
LogP2.93
Rot. Bonds6

About [(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate

[(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate (PubChem CID 164623290) has the molecular formula C19H25ClO6 and a molecular weight of 384.86 g/mol. Its IUPAC name is [(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
PubChem CID164623290
Molecular FormulaC19H25ClO6
Molecular Weight384.86 g/mol
Exact Mass384.13
IUPAC Name[(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
SMILESC=C1C(=O)O[C@@H]2CC(=C)C(Cl)([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C19H25ClO6/c1-10(7-6-8-24-13(4)21)19(20)11(2)9-15-16(12(3)18(23)26-15)17(19)25-14(5)22/h10,15-17H,2-3,6-9H2,1,4-5H3/t10-,15+,16+,17-,19?/m0/s1
InChIKeyAIJMQAXUTKHOLO-MIBAMZGGSA-N
XLogP2.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.93
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': 'alkyl_halide', '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 [(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The IUPAC name of [(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate (CID 164623290) is [(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate.
What is the SMILES notation for [(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The canonical SMILES for [(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate is C=C1C(=O)O[C@@H]2CC(=C)C(Cl)([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The InChIKey is AIJMQAXUTKHOLO-MIBAMZGGSA-N. The full InChI is InChI=1S/C19H25ClO6/c1-10(7-6-8-24-13(4)21)19(20)11(2)9-15-16(12(3)18(23)26-15)17(19)25-14(5)22/h10,15-17H,2-3,6-9H2,1,4-5H3/t10-,15+,16+,17-,19?/m0/s1.
What are the key properties of [(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
[(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate has a molecular weight of 384.86 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate is sourced from PubChem (CID 164623290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).