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

C17H24O6 — CID 164622494

IUPAC[(4S)-4-[(1aR,2aR,5aS,6S,6aS)-6-hydroxy-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](O)[C@H]12
InChIInChI=1S/C17H24O6/c1-9(6-5-7-21-11(3)18)17-14(19)13-10(2)15(20)22-12(13)8-16(17,4)23-17/h9,12-14,19H,2,5-8H2,1,3-4H3/t9-,12+,13+,14-,16+,17-/m0/s1
InChIKeyCCYLUFRCDNXVLC-UVYGVSRESA-N
MW324.37 g/mol
LogP1.36
Rot. Bonds5

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

[(4S)-4-[(1aR,2aR,5aS,6S,6aS)-6-hydroxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate (PubChem CID 164622494) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is [(4S)-4-[(1aR,2aR,5aS,6S,6aS)-6-hydroxy-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,5aS,6S,6aS)-6-hydroxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate
PubChem CID164622494
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name[(4S)-4-[(1aR,2aR,5aS,6S,6aS)-6-hydroxy-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](O)[C@H]12
InChIInChI=1S/C17H24O6/c1-9(6-5-7-21-11(3)18)17-14(19)13-10(2)15(20)22-12(13)8-16(17,4)23-17/h9,12-14,19H,2,5-8H2,1,3-4H3/t9-,12+,13+,14-,16+,17-/m0/s1
InChIKeyCCYLUFRCDNXVLC-UVYGVSRESA-N
XLogP1.36
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,5aS,6S,6aS)-6-hydroxy-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,5aS,6S,6aS)-6-hydroxy-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,5aS,6S,6aS)-6-hydroxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate (CID 164622494) is [(4S)-4-[(1aR,2aR,5aS,6S,6aS)-6-hydroxy-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,5aS,6S,6aS)-6-hydroxy-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,5aS,6S,6aS)-6-hydroxy-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](O)[C@H]12.
What is the InChIKey of [(4S)-4-[(1aR,2aR,5aS,6S,6aS)-6-hydroxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate?
The InChIKey is CCYLUFRCDNXVLC-UVYGVSRESA-N. The full InChI is InChI=1S/C17H24O6/c1-9(6-5-7-21-11(3)18)17-14(19)13-10(2)15(20)22-12(13)8-16(17,4)23-17/h9,12-14,19H,2,5-8H2,1,3-4H3/t9-,12+,13+,14-,16+,17-/m0/s1.
What are the key properties of [(4S)-4-[(1aR,2aR,5aS,6S,6aS)-6-hydroxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate?
[(4S)-4-[(1aR,2aR,5aS,6S,6aS)-6-hydroxy-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 324.37 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(1aR,2aR,5aS,6S,6aS)-6-hydroxy-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 164622494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).