8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one

C18H22O7 — CID 54697040

IUPAC8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one
SMILESCCCC/C=C/Oc1c(O)c2cccc(OCC(O)CO)c2oc1=O
InChIInChI=1S/C18H22O7/c1-2-3-4-5-9-23-17-15(21)13-7-6-8-14(16(13)25-18(17)22)24-11-12(20)10-19/h5-9,12,19-21H,2-4,10-11H2,1H3/b9-5+
InChIKeyKNWODEDGAXIPEF-WEVVVXLNSA-N
MW350.37 g/mol
LogP2.31
Rot. Bonds9

About 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one

8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one (PubChem CID 54697040) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one
PubChem CID54697040
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one
SMILESCCCC/C=C/Oc1c(O)c2cccc(OCC(O)CO)c2oc1=O
InChIInChI=1S/C18H22O7/c1-2-3-4-5-9-23-17-15(21)13-7-6-8-14(16(13)25-18(17)22)24-11-12(20)10-19/h5-9,12,19-21H,2-4,10-11H2,1H3/b9-5+
InChIKeyKNWODEDGAXIPEF-WEVVVXLNSA-N
XLogP2.31
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one?
The IUPAC name of 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one (CID 54697040) is 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one.
What is the SMILES notation for 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one?
The canonical SMILES for 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one is CCCC/C=C/Oc1c(O)c2cccc(OCC(O)CO)c2oc1=O.
What is the InChIKey of 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one?
The InChIKey is KNWODEDGAXIPEF-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H22O7/c1-2-3-4-5-9-23-17-15(21)13-7-6-8-14(16(13)25-18(17)22)24-11-12(20)10-19/h5-9,12,19-21H,2-4,10-11H2,1H3/b9-5+.
What are the key properties of 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one?
8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one has a molecular weight of 350.37 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one is sourced from PubChem (CID 54697040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).