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

C23H26O7 — CID 46906442

IUPAC(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOc1ccc2c(C)cc(=O)oc2c1COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C23H26O7/c1-6-27-16-8-7-14-13(2)11-17(24)29-18(14)15(16)12-28-20(26)23-10-9-22(5,19(25)30-23)21(23,3)4/h7-8,11H,6,9-10,12H2,1-5H3/t22-,23+/m0/s1
InChIKeyIAHJXCYPBFQZPJ-XZOQPEGZSA-N
MW414.45 g/mol
LogP3.67
Rot. Bonds5

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

(7-ethoxy-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 46906442) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is (7-ethoxy-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-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID46906442
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOc1ccc2c(C)cc(=O)oc2c1COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C23H26O7/c1-6-27-16-8-7-14-13(2)11-17(24)29-18(14)15(16)12-28-20(26)23-10-9-22(5,19(25)30-23)21(23,3)4/h7-8,11H,6,9-10,12H2,1-5H3/t22-,23+/m0/s1
InChIKeyIAHJXCYPBFQZPJ-XZOQPEGZSA-N
XLogP3.67
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.67
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 (7-ethoxy-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-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 46906442) is (7-ethoxy-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-ethoxy-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-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCOc1ccc2c(C)cc(=O)oc2c1COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of (7-ethoxy-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 IAHJXCYPBFQZPJ-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H26O7/c1-6-27-16-8-7-14-13(2)11-17(24)29-18(14)15(16)12-28-20(26)23-10-9-22(5,19(25)30-23)21(23,3)4/h7-8,11H,6,9-10,12H2,1-5H3/t22-,23+/m0/s1.
What are the key properties of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(7-ethoxy-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 414.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-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 46906442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).