5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one

C21H28O6 — CID 174466522

IUPAC5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one
SMILESCCCCCCC=Cc1c(O)c2c(OCCC(O)CO)cccc2oc1=O
InChIInChI=1S/C21H28O6/c1-2-3-4-5-6-7-9-16-20(24)19-17(26-13-12-15(23)14-22)10-8-11-18(19)27-21(16)25/h7-11,15,22-24H,2-6,12-14H2,1H3
InChIKeyYRBVABOLRLNZDU-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.60
Rot. Bonds11

About 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one

5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one (PubChem CID 174466522) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one.

Molecular Properties

Compound Name5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one
PubChem CID174466522
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one
SMILESCCCCCCC=Cc1c(O)c2c(OCCC(O)CO)cccc2oc1=O
InChIInChI=1S/C21H28O6/c1-2-3-4-5-6-7-9-16-20(24)19-17(26-13-12-15(23)14-22)10-8-11-18(19)27-21(16)25/h7-11,15,22-24H,2-6,12-14H2,1H3
InChIKeyYRBVABOLRLNZDU-UHFFFAOYSA-N
XLogP3.60
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dihydroxybutoxy)-4-hydroxy-3-prop-1-enylchromen-2-one
CID 174466484
8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696765
5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
CID 54696723
4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696925
4,5-didecoxy-3-hydroxychromen-2-one
CID 19929140
2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid
CID 54697059
3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
CID 54696663
2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
CID 54696789
3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
CID 174466453
3-hex-1-enyl-4-hydroxy-6-(4-hydroxybutoxy)chromen-2-one
CID 174454232
4-hydroxy-5-(2-hydroxyethoxy)-3-pent-2-en-3-yloxychromen-2-one
CID 173205946
4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one
CID 54306309

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one?
The IUPAC name of 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one (CID 174466522) is 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one.
What is the SMILES notation for 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one?
The canonical SMILES for 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one is CCCCCCC=Cc1c(O)c2c(OCCC(O)CO)cccc2oc1=O.
What is the InChIKey of 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one?
The InChIKey is YRBVABOLRLNZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-2-3-4-5-6-7-9-16-20(24)19-17(26-13-12-15(23)14-22)10-8-11-18(19)27-21(16)25/h7-11,15,22-24H,2-6,12-14H2,1H3.
What are the key properties of 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one?
5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one has a molecular weight of 376.45 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one is sourced from PubChem (CID 174466522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).