[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate

C22H20O6 — CID 7082784

IUPAC[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
SMILESCc1cc(C)cc(Oc2coc3cc(OC(=O)[C@H]4CCCO4)ccc3c2=O)c1
InChIInChI=1S/C22H20O6/c1-13-8-14(2)10-16(9-13)27-20-12-26-19-11-15(5-6-17(19)21(20)23)28-22(24)18-4-3-7-25-18/h5-6,8-12,18H,3-4,7H2,1-2H3/t18-/m1/s1
InChIKeyZVQFKRFTEHNSDD-GOSISDBHSA-N
MW380.40 g/mol
LogP4.29
Rot. Bonds4

About [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate

[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate (PubChem CID 7082784) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate.

Molecular Properties

Compound Name[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
PubChem CID7082784
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
SMILESCc1cc(C)cc(Oc2coc3cc(OC(=O)[C@H]4CCCO4)ccc3c2=O)c1
InChIInChI=1S/C22H20O6/c1-13-8-14(2)10-16(9-13)27-20-12-26-19-11-15(5-6-17(19)21(20)23)28-22(24)18-4-3-7-25-18/h5-6,8-12,18H,3-4,7H2,1-2H3/t18-/m1/s1
InChIKeyZVQFKRFTEHNSDD-GOSISDBHSA-N
XLogP4.29
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
CID 7082791
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
CID 1187119
3-(3,5-dimethylphenoxy)-7-ethoxychromen-4-one
CID 709023
(4-methylphenyl) oxolane-2-carboxylate
CID 143671181
4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20990110
butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3364539
[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
CID 2017078
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride
CID 18590703
(2-acetyl-5-methoxyphenyl) (2R)-oxolane-2-carboxylate
CID 124504616
3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20984150
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
CID 5069692

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate?
The IUPAC name of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate (CID 7082784) is [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate.
What is the SMILES notation for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate?
The canonical SMILES for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate is Cc1cc(C)cc(Oc2coc3cc(OC(=O)[C@H]4CCCO4)ccc3c2=O)c1.
What is the InChIKey of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate?
The InChIKey is ZVQFKRFTEHNSDD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20O6/c1-13-8-14(2)10-16(9-13)27-20-12-26-19-11-15(5-6-17(19)21(20)23)28-22(24)18-4-3-7-25-18/h5-6,8-12,18H,3-4,7H2,1-2H3/t18-/m1/s1.
What are the key properties of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate?
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate is sourced from PubChem (CID 7082784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).