4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one

C20H24O6 — CID 163029111

IUPAC4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one
SMILESC=C(C)[C@H](C[C@H](O)C(C)=CCOc1cc(=O)oc2cccc(C)c12)OO
InChIInChI=1S/C20H24O6/c1-12(2)17(26-23)10-15(21)13(3)8-9-24-18-11-19(22)25-16-7-5-6-14(4)20(16)18/h5-8,11,15,17,21,23H,1,9-10H2,2-4H3/t15-,17-/m0/s1
InChIKeyNKPVHABUNKIXAV-RDJZCZTQSA-N
MW360.41 g/mol
LogP3.61
Rot. Bonds8

About 4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one

4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one (PubChem CID 163029111) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one.

Molecular Properties

Compound Name4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one
PubChem CID163029111
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one
SMILESC=C(C)[C@H](C[C@H](O)C(C)=CCOc1cc(=O)oc2cccc(C)c12)OO
InChIInChI=1S/C20H24O6/c1-12(2)17(26-23)10-15(21)13(3)8-9-24-18-11-19(22)25-16-7-5-6-14(4)20(16)18/h5-8,11,15,17,21,23H,1,9-10H2,2-4H3/t15-,17-/m0/s1
InChIKeyNKPVHABUNKIXAV-RDJZCZTQSA-N
XLogP3.61
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one?
The IUPAC name of 4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one (CID 163029111) is 4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one.
What is the SMILES notation for 4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one?
The canonical SMILES for 4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one is C=C(C)[C@H](C[C@H](O)C(C)=CCOc1cc(=O)oc2cccc(C)c12)OO.
What is the InChIKey of 4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one?
The InChIKey is NKPVHABUNKIXAV-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H24O6/c1-12(2)17(26-23)10-15(21)13(3)8-9-24-18-11-19(22)25-16-7-5-6-14(4)20(16)18/h5-8,11,15,17,21,23H,1,9-10H2,2-4H3/t15-,17-/m0/s1.
What are the key properties of 4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one?
4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one has a molecular weight of 360.41 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one is sourced from PubChem (CID 163029111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).