[2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C28H29NO7 — CID 71592658

IUPAC[2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCc1cc(=O)c2ccc(OCc3ccncc3)c(COC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1
InChIInChI=1S/C28H29NO7/c1-5-18-14-21(30)19-6-7-22(33-15-17-8-12-29-13-9-17)20(23(19)35-18)16-34-25(32)28-11-10-27(4,24(31)36-28)26(28,2)3/h6-9,12-14H,5,10-11,15-16H2,1-4H3/t27-,28+/m1/s1
InChIKeyBDZSPYRYUJLFBY-IZLXSDGUSA-N
MW491.54 g/mol
LogP4.49
Rot. Bonds7

About [2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 71592658) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is [2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID71592658
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Name[2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCc1cc(=O)c2ccc(OCc3ccncc3)c(COC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1
InChIInChI=1S/C28H29NO7/c1-5-18-14-21(30)19-6-7-22(33-15-17-8-12-29-13-9-17)20(23(19)35-18)16-34-25(32)28-11-10-27(4,24(31)36-28)26(28,2)3/h6-9,12-14H,5,10-11,15-16H2,1-4H3/t27-,28+/m1/s1
InChIKeyBDZSPYRYUJLFBY-IZLXSDGUSA-N
XLogP4.49
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 71592658) is [2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCc1cc(=O)c2ccc(OCc3ccncc3)c(COC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1.
What is the InChIKey of [2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is BDZSPYRYUJLFBY-IZLXSDGUSA-N. The full InChI is InChI=1S/C28H29NO7/c1-5-18-14-21(30)19-6-7-22(33-15-17-8-12-29-13-9-17)20(23(19)35-18)16-34-25(32)28-11-10-27(4,24(31)36-28)26(28,2)3/h6-9,12-14H,5,10-11,15-16H2,1-4H3/t27-,28+/m1/s1.
What are the key properties of [2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-oxo-7-(pyridin-4-ylmethoxy)chromen-8-yl]methyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 71592658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).