[7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C24H26O9 — CID 46906443

IUPAC[7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)COc1ccc2c(C)cc(=O)oc2c1COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C24H26O9/c1-13-10-17(25)32-19-14(13)6-7-16(30-12-18(26)29-5)15(19)11-31-21(28)24-9-8-23(4,20(27)33-24)22(24,2)3/h6-7,10H,8-9,11-12H2,1-5H3/t23-,24+/m0/s1
InChIKeyNRYDHUQXJGRNKC-BJKOFHAPSA-N
MW458.46 g/mol
LogP2.82
Rot. Bonds6

About [7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 46906443) has the molecular formula C24H26O9 and a molecular weight of 458.46 g/mol. Its IUPAC name is [7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID46906443
Molecular FormulaC24H26O9
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name[7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)COc1ccc2c(C)cc(=O)oc2c1COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C24H26O9/c1-13-10-17(25)32-19-14(13)6-7-16(30-12-18(26)29-5)15(19)11-31-21(28)24-9-8-23(4,20(27)33-24)22(24,2)3/h6-7,10H,8-9,11-12H2,1-5H3/t23-,24+/m0/s1
InChIKeyNRYDHUQXJGRNKC-BJKOFHAPSA-N
XLogP2.82
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 46906443) is [7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is COC(=O)COc1ccc2c(C)cc(=O)oc2c1COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of [7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is NRYDHUQXJGRNKC-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H26O9/c1-13-10-17(25)32-19-14(13)6-7-16(30-12-18(26)29-5)15(19)11-31-21(28)24-9-8-23(4,20(27)33-24)22(24,2)3/h6-7,10H,8-9,11-12H2,1-5H3/t23-,24+/m0/s1.
What are the key properties of [7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 458.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 46906443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).