ethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

C25H24O6 — CID 42624567

IUPACethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C25H24O6/c1-2-30-22(26)13-17-12-20-23(25(28)19-11-7-6-10-18(19)24(20)27)21(31-17)15-29-14-16-8-4-3-5-9-16/h3-11,17,21H,2,12-15H2,1H3/t17-,21+/m0/s1
InChIKeyGYHRXICLGBELQE-LAUBAEHRSA-N
MW420.46 g/mol
LogP3.69
Rot. Bonds7

About ethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

ethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (PubChem CID 42624567) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is ethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
PubChem CID42624567
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Nameethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C25H24O6/c1-2-30-22(26)13-17-12-20-23(25(28)19-11-7-6-10-18(19)24(20)27)21(31-17)15-29-14-16-8-4-3-5-9-16/h3-11,17,21H,2,12-15H2,1H3/t17-,21+/m0/s1
InChIKeyGYHRXICLGBELQE-LAUBAEHRSA-N
XLogP3.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (CID 42624567) is ethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is CCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of ethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The InChIKey is GYHRXICLGBELQE-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H24O6/c1-2-30-22(26)13-17-12-20-23(25(28)19-11-7-6-10-18(19)24(20)27)21(31-17)15-29-14-16-8-4-3-5-9-16/h3-11,17,21H,2,12-15H2,1H3/t17-,21+/m0/s1.
What are the key properties of ethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
ethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate has a molecular weight of 420.46 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is sourced from PubChem (CID 42624567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).