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

C25H30O6 — CID 164611839

IUPAC[(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
SMILESC=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)C([C@@H](C)CCCOC(C)=O)=C(C)[C@@H]2c1ccccc1
InChIInChI=1S/C25H30O6/c1-14(10-9-13-29-17(4)26)20-15(2)21(19-11-7-6-8-12-19)24-22(16(3)25(28)31-24)23(20)30-18(5)27/h6-8,11-12,14,21-24H,3,9-10,13H2,1-2,4-5H3/t14-,21+,22-,23+,24+/m0/s1
InChIKeySQECFHPFNALSHZ-KQDUROPFSA-N
MW426.51 g/mol
LogP4.11
Rot. Bonds7

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

[(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate (PubChem CID 164611839) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
PubChem CID164611839
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name[(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
SMILESC=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)C([C@@H](C)CCCOC(C)=O)=C(C)[C@@H]2c1ccccc1
InChIInChI=1S/C25H30O6/c1-14(10-9-13-29-17(4)26)20-15(2)21(19-11-7-6-8-12-19)24-22(16(3)25(28)31-24)23(20)30-18(5)27/h6-8,11-12,14,21-24H,3,9-10,13H2,1-2,4-5H3/t14-,21+,22-,23+,24+/m0/s1
InChIKeySQECFHPFNALSHZ-KQDUROPFSA-N
XLogP4.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.11
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 [(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The IUPAC name of [(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate (CID 164611839) is [(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate.
What is the SMILES notation for [(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The canonical SMILES for [(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate is C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)C([C@@H](C)CCCOC(C)=O)=C(C)[C@@H]2c1ccccc1.
What is the InChIKey of [(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The InChIKey is SQECFHPFNALSHZ-KQDUROPFSA-N. The full InChI is InChI=1S/C25H30O6/c1-14(10-9-13-29-17(4)26)20-15(2)21(19-11-7-6-8-12-19)24-22(16(3)25(28)31-24)23(20)30-18(5)27/h6-8,11-12,14,21-24H,3,9-10,13H2,1-2,4-5H3/t14-,21+,22-,23+,24+/m0/s1.
What are the key properties of [(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
[(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate has a molecular weight of 426.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate is sourced from PubChem (CID 164611839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).