5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one

C19H24O6 — CID 162997795

IUPAC5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one
SMILESC/C(=C\COc1cc(O)cc2oc(=O)ccc12)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C19H24O6/c1-12(4-6-17(21)19(2,3)23)8-9-24-15-10-13(20)11-16-14(15)5-7-18(22)25-16/h5,7-8,10-11,17,20-21,23H,4,6,9H2,1-3H3/b12-8+/t17-/m0/s1
InChIKeyLMEQTAZUZFIRRZ-UEICXMAYSA-N
MW348.40 g/mol
LogP2.74
Rot. Bonds7

About 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one

5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one (PubChem CID 162997795) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one
PubChem CID162997795
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one
SMILESC/C(=C\COc1cc(O)cc2oc(=O)ccc12)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C19H24O6/c1-12(4-6-17(21)19(2,3)23)8-9-24-15-10-13(20)11-16-14(15)5-7-18(22)25-16/h5,7-8,10-11,17,20-21,23H,4,6,9H2,1-3H3/b12-8+/t17-/m0/s1
InChIKeyLMEQTAZUZFIRRZ-UEICXMAYSA-N
XLogP2.74
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
CID 53316972
4-(6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy)furo[3,2-g]chromen-7-one
CID 73045698
4-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1H-quinolin-2-one
CID 5338262
7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
CID 162810605
7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one
CID 129316808
7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 177433306
8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one
CID 12772889
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 162994346
7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 11004658
7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one
CID 125416430
6-hydroxy-7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 163189235
[7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate
CID 162933728

Frequently Asked Questions

What is the IUPAC name of 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one?
The IUPAC name of 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one (CID 162997795) is 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one.
What is the SMILES notation for 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one?
The canonical SMILES for 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one is C/C(=C\COc1cc(O)cc2oc(=O)ccc12)CC[C@H](O)C(C)(C)O.
What is the InChIKey of 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one?
The InChIKey is LMEQTAZUZFIRRZ-UEICXMAYSA-N. The full InChI is InChI=1S/C19H24O6/c1-12(4-6-17(21)19(2,3)23)8-9-24-15-10-13(20)11-16-14(15)5-7-18(22)25-16/h5,7-8,10-11,17,20-21,23H,4,6,9H2,1-3H3/b12-8+/t17-/m0/s1.
What are the key properties of 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one?
5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one has a molecular weight of 348.40 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one is sourced from PubChem (CID 162997795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).