3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one

C22H32O7 — CID 54696706

IUPAC3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
SMILESCCCCCCCCCCOc1c(O)c2cccc(OCC(O)CO)c2oc1=O
InChIInChI=1S/C22H32O7/c1-2-3-4-5-6-7-8-9-13-27-21-19(25)17-11-10-12-18(20(17)29-22(21)26)28-15-16(24)14-23/h10-12,16,23-25H,2-9,13-15H2,1H3
InChIKeyUEJZXPYMNQQQBM-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.75
Rot. Bonds14

About 3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one

3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one (PubChem CID 54696706) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
PubChem CID54696706
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
SMILESCCCCCCCCCCOc1c(O)c2cccc(OCC(O)CO)c2oc1=O
InChIInChI=1S/C22H32O7/c1-2-3-4-5-6-7-8-9-13-27-21-19(25)17-11-10-12-18(20(17)29-22(21)26)28-15-16(24)14-23/h10-12,16,23-25H,2-9,13-15H2,1H3
InChIKeyUEJZXPYMNQQQBM-UHFFFAOYSA-N
XLogP3.75
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one?
The IUPAC name of 3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one (CID 54696706) is 3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one.
What is the SMILES notation for 3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one?
The canonical SMILES for 3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one is CCCCCCCCCCOc1c(O)c2cccc(OCC(O)CO)c2oc1=O.
What is the InChIKey of 3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one?
The InChIKey is UEJZXPYMNQQQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O7/c1-2-3-4-5-6-7-8-9-13-27-21-19(25)17-11-10-12-18(20(17)29-22(21)26)28-15-16(24)14-23/h10-12,16,23-25H,2-9,13-15H2,1H3.
What are the key properties of 3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one?
3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one has a molecular weight of 408.49 g/mol, XLogP of 3.75, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one is sourced from PubChem (CID 54696706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).