ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

C26H21NO6 — CID 96544528

IUPACethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccccc1OCc1ccccn1
InChIInChI=1S/C26H21NO6/c1-2-30-26(29)24-21(22-23(33-24)18-11-4-6-13-20(18)32-25(22)28)17-10-3-5-12-19(17)31-15-16-9-7-8-14-27-16/h3-14,21,24H,2,15H2,1H3/t21-,24+/m1/s1
InChIKeyGEMZPIBLYMNZRX-QPPBQGQZSA-N
MW443.46 g/mol
LogP4.22
Rot. Bonds6

About ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 96544528) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
PubChem CID96544528
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Nameethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccccc1OCc1ccccn1
InChIInChI=1S/C26H21NO6/c1-2-30-26(29)24-21(22-23(33-24)18-11-4-6-13-20(18)32-25(22)28)17-10-3-5-12-19(17)31-15-16-9-7-8-14-27-16/h3-14,21,24H,2,15H2,1H3/t21-,24+/m1/s1
InChIKeyGEMZPIBLYMNZRX-QPPBQGQZSA-N
XLogP4.22
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 96544528) is ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccccc1OCc1ccccn1.
What is the InChIKey of ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The InChIKey is GEMZPIBLYMNZRX-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H21NO6/c1-2-30-26(29)24-21(22-23(33-24)18-11-4-6-13-20(18)32-25(22)28)17-10-3-5-12-19(17)31-15-16-9-7-8-14-27-16/h3-14,21,24H,2,15H2,1H3/t21-,24+/m1/s1.
What are the key properties of ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 96544528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).