3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one

C22H28O6 — CID 91458466

IUPAC3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one
SMILESCC(C)=CCCC(C)=CCOc1c(O)c2cc(OCCCO)ccc2oc1=O
InChIInChI=1S/C22H28O6/c1-15(2)6-4-7-16(3)10-13-27-21-20(24)18-14-17(26-12-5-11-23)8-9-19(18)28-22(21)25/h6,8-10,14,23-24H,4-5,7,11-13H2,1-3H3
InChIKeyVHCKNXISONPEJZ-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.33
Rot. Bonds10

About 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one

3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one (PubChem CID 91458466) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one.

Molecular Properties

Compound Name3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one
PubChem CID91458466
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one
SMILESCC(C)=CCCC(C)=CCOc1c(O)c2cc(OCCCO)ccc2oc1=O
InChIInChI=1S/C22H28O6/c1-15(2)6-4-7-16(3)10-13-27-21-20(24)18-14-17(26-12-5-11-23)8-9-19(18)28-22(21)25/h6,8-10,14,23-24H,4-5,7,11-13H2,1-3H3
InChIKeyVHCKNXISONPEJZ-UHFFFAOYSA-N
XLogP4.33
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
CID 54690482
3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one
CID 54738951
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 90830522
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-propan-2-yloxychromen-2-one
CID 54690511
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
CID 19929896
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 57230831
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
CID 54151159
4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one
CID 54459548
4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one
CID 54697002
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one
CID 19929034

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one?
The IUPAC name of 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one (CID 91458466) is 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one.
What is the SMILES notation for 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one?
The canonical SMILES for 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one is CC(C)=CCCC(C)=CCOc1c(O)c2cc(OCCCO)ccc2oc1=O.
What is the InChIKey of 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one?
The InChIKey is VHCKNXISONPEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-15(2)6-4-7-16(3)10-13-27-21-20(24)18-14-17(26-12-5-11-23)8-9-19(18)28-22(21)25/h6,8-10,14,23-24H,4-5,7,11-13H2,1-3H3.
What are the key properties of 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one?
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one has a molecular weight of 388.46 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one is sourced from PubChem (CID 91458466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).