4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one

C20H24O6 — CID 163186576

IUPAC4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one
SMILESC=C(C)[C@H](CC/C(=C/COc1cc(=O)oc2cccc(C)c12)CO)OO
InChIInChI=1S/C20H24O6/c1-13(2)16(26-23)8-7-15(12-21)9-10-24-18-11-19(22)25-17-6-4-5-14(3)20(17)18/h4-6,9,11,16,21,23H,1,7-8,10,12H2,2-3H3/b15-9-/t16-/m0/s1
InChIKeyIYTCEJNETYVSPC-TYWAAFNRSA-N
MW360.41 g/mol
LogP3.61
Rot. Bonds9

About 4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one

4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one (PubChem CID 163186576) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one.

Molecular Properties

Compound Name4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one
PubChem CID163186576
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one
SMILESC=C(C)[C@H](CC/C(=C/COc1cc(=O)oc2cccc(C)c12)CO)OO
InChIInChI=1S/C20H24O6/c1-13(2)16(26-23)8-7-15(12-21)9-10-24-18-11-19(22)25-17-6-4-5-14(3)20(17)18/h4-6,9,11,16,21,23H,1,7-8,10,12H2,2-3H3/b15-9-/t16-/m0/s1
InChIKeyIYTCEJNETYVSPC-TYWAAFNRSA-N
XLogP3.61
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
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-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one?
The IUPAC name of 4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one (CID 163186576) is 4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one.
What is the SMILES notation for 4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one?
The canonical SMILES for 4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one is C=C(C)[C@H](CC/C(=C/COc1cc(=O)oc2cccc(C)c12)CO)OO.
What is the InChIKey of 4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one?
The InChIKey is IYTCEJNETYVSPC-TYWAAFNRSA-N. The full InChI is InChI=1S/C20H24O6/c1-13(2)16(26-23)8-7-15(12-21)9-10-24-18-11-19(22)25-17-6-4-5-14(3)20(17)18/h4-6,9,11,16,21,23H,1,7-8,10,12H2,2-3H3/b15-9-/t16-/m0/s1.
What are the key properties of 4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one?
4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one has a molecular weight of 360.41 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one is sourced from PubChem (CID 163186576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).