[(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate

C19H26O7 — CID 164617997

IUPAC[(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@]3([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C19H26O7/c1-10(7-6-8-23-12(3)20)19-16(24-13(4)21)15-11(2)17(22)25-14(15)9-18(19,5)26-19/h10,14-16H,2,6-9H2,1,3-5H3/t10-,14+,15+,16-,18+,19-/m0/s1
InChIKeyMWZFMIIHTIWQFK-KCDVUTQFSA-N
MW366.41 g/mol
LogP1.93
Rot. Bonds6

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

[(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate (PubChem CID 164617997) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is [(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate
PubChem CID164617997
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Name[(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@]3([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C19H26O7/c1-10(7-6-8-23-12(3)20)19-16(24-13(4)21)15-11(2)17(22)25-14(15)9-18(19,5)26-19/h10,14-16H,2,6-9H2,1,3-5H3/t10-,14+,15+,16-,18+,19-/m0/s1
InChIKeyMWZFMIIHTIWQFK-KCDVUTQFSA-N
XLogP1.93
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate?
The IUPAC name of [(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate (CID 164617997) is [(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate.
What is the SMILES notation for [(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate?
The canonical SMILES for [(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate is C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@]3([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate?
The InChIKey is MWZFMIIHTIWQFK-KCDVUTQFSA-N. The full InChI is InChI=1S/C19H26O7/c1-10(7-6-8-23-12(3)20)19-16(24-13(4)21)15-11(2)17(22)25-14(15)9-18(19,5)26-19/h10,14-16H,2,6-9H2,1,3-5H3/t10-,14+,15+,16-,18+,19-/m0/s1.
What are the key properties of [(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate?
[(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate has a molecular weight of 366.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(1aR,2aR,5aR,6S,6aS)-6-acetyloxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate is sourced from PubChem (CID 164617997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).