ethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate

C18H22O5 — CID 6618951

IUPACethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate
SMILESCCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2
InChIInChI=1S/C18H22O5/c1-2-21-17(20)12-22-13-6-7-16-14(10-13)15(19)11-18(23-16)8-4-3-5-9-18/h6-7,10H,2-5,8-9,11-12H2,1H3
InChIKeyOKXGDCPPSJAKPN-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.30
Rot. Bonds4

About ethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate

ethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate (PubChem CID 6618951) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate
PubChem CID6618951
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate
SMILESCCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2
InChIInChI=1S/C18H22O5/c1-2-21-17(20)12-22-13-6-7-16-14(10-13)15(19)11-18(23-16)8-4-3-5-9-18/h6-7,10H,2-5,8-9,11-12H2,1H3
InChIKeyOKXGDCPPSJAKPN-UHFFFAOYSA-N
XLogP3.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate?
The IUPAC name of ethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate (CID 6618951) is ethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate?
The canonical SMILES for ethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate is CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2.
What is the InChIKey of ethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate?
The InChIKey is OKXGDCPPSJAKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-2-21-17(20)12-22-13-6-7-16-14(10-13)15(19)11-18(23-16)8-4-3-5-9-18/h6-7,10H,2-5,8-9,11-12H2,1H3.
What are the key properties of ethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate?
ethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate has a molecular weight of 318.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetate is sourced from PubChem (CID 6618951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).