(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate

C20H24O5 — CID 11772300

IUPAC(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate
SMILESO=C(CCCCCCCCC1CO1)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C20H24O5/c21-19(8-6-4-2-1-3-5-7-17-14-23-17)24-16-11-9-15-10-12-20(22)25-18(15)13-16/h9-13,17H,1-8,14H2
InChIKeyAVYKMAIENZQBEC-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.22
Rot. Bonds10

About (2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate

(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate (PubChem CID 11772300) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate
PubChem CID11772300
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate
SMILESO=C(CCCCCCCCC1CO1)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C20H24O5/c21-19(8-6-4-2-1-3-5-7-17-14-23-17)24-16-11-9-15-10-12-20(22)25-18(15)13-16/h9-13,17H,1-8,14H2
InChIKeyAVYKMAIENZQBEC-UHFFFAOYSA-N
XLogP4.22
TPSA69.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
(2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 102089826
(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate
CID 87531797
methyl 6-(oxiran-2-yl)hexanoate
CID 71401806
(2-oxochromen-7-yl) 2-(2-methylphenoxy)acetate
CID 7920974
(2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate
CID 5014510
(2-oxochromen-7-yl) morpholine-4-carboxylate
CID 847634
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate?
The IUPAC name of (2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate (CID 11772300) is (2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate.
What is the SMILES notation for (2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate?
The canonical SMILES for (2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate is O=C(CCCCCCCCC1CO1)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate?
The InChIKey is AVYKMAIENZQBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c21-19(8-6-4-2-1-3-5-7-17-14-23-17)24-16-11-9-15-10-12-20(22)25-18(15)13-16/h9-13,17H,1-8,14H2.
What are the key properties of (2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate?
(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate has a molecular weight of 344.41 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate is sourced from PubChem (CID 11772300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).