ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate

C21H22O5 — CID 44572634

IUPACethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)C2(CCCC2)O1
InChIInChI=1S/C21H22O5/c1-2-25-17(22)12-13-11-16-18(21(26-13)9-5-6-10-21)20(24)15-8-4-3-7-14(15)19(16)23/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m0/s1
InChIKeyIBKAUPYHAUVKTA-ZDUSSCGKSA-N
MW354.40 g/mol
LogP3.42
Rot. Bonds3

About ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate

ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate (PubChem CID 44572634) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate
PubChem CID44572634
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Nameethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)C2(CCCC2)O1
InChIInChI=1S/C21H22O5/c1-2-25-17(22)12-13-11-16-18(21(26-13)9-5-6-10-21)20(24)15-8-4-3-7-14(15)19(16)23/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m0/s1
InChIKeyIBKAUPYHAUVKTA-ZDUSSCGKSA-N
XLogP3.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate (CID 44572634) is ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate is CCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)C2(CCCC2)O1.
What is the InChIKey of ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate?
The InChIKey is IBKAUPYHAUVKTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22O5/c1-2-25-17(22)12-13-11-16-18(21(26-13)9-5-6-10-21)20(24)15-8-4-3-7-14(15)19(16)23/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m0/s1.
What are the key properties of ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate?
ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate has a molecular weight of 354.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate is sourced from PubChem (CID 44572634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).