2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate

C18H22O7 — CID 174466497

IUPAC2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate
SMILESCCCCCCOc1c(O)c2cc(C(=O)OCCO)ccc2oc1=O
InChIInChI=1S/C18H22O7/c1-2-3-4-5-9-23-16-15(20)13-11-12(17(21)24-10-8-19)6-7-14(13)25-18(16)22/h6-7,11,19-20H,2-5,8-10H2,1H3
InChIKeyQQBMGDMLDLMRRL-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.61
Rot. Bonds9

About 2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate

2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate (PubChem CID 174466497) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate
PubChem CID174466497
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate
SMILESCCCCCCOc1c(O)c2cc(C(=O)OCCO)ccc2oc1=O
InChIInChI=1S/C18H22O7/c1-2-3-4-5-9-23-16-15(20)13-11-12(17(21)24-10-8-19)6-7-14(13)25-18(16)22/h6-7,11,19-20H,2-5,8-10H2,1H3
InChIKeyQQBMGDMLDLMRRL-UHFFFAOYSA-N
XLogP2.61
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
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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Related Compounds

4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one
CID 174454221
2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
CID 54696667
(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54690561
2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate
CID 174454299
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
CID 54694186
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
decyl 3,4-dihydroxybenzoate
CID 10063047
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate?
The IUPAC name of 2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate (CID 174466497) is 2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate?
The canonical SMILES for 2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate is CCCCCCOc1c(O)c2cc(C(=O)OCCO)ccc2oc1=O.
What is the InChIKey of 2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate?
The InChIKey is QQBMGDMLDLMRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7/c1-2-3-4-5-9-23-16-15(20)13-11-12(17(21)24-10-8-19)6-7-14(13)25-18(16)22/h6-7,11,19-20H,2-5,8-10H2,1H3.
What are the key properties of 2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate?
2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate is sourced from PubChem (CID 174466497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).