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

C22H24O7 — CID 46906441

IUPAC(7-methoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOc1ccc2c(C)cc(=O)oc2c1COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C22H24O7/c1-12-10-16(23)28-17-13(12)6-7-15(26-5)14(17)11-27-19(25)22-9-8-21(4,18(24)29-22)20(22,2)3/h6-7,10H,8-9,11H2,1-5H3/t21-,22+/m0/s1
InChIKeyBGOASXWYSKVXNU-FCHUYYIVSA-N
MW400.43 g/mol
LogP3.28
Rot. Bonds4

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

(7-methoxy-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 46906441) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (7-methoxy-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-methoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID46906441
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(7-methoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOc1ccc2c(C)cc(=O)oc2c1COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C22H24O7/c1-12-10-16(23)28-17-13(12)6-7-15(26-5)14(17)11-27-19(25)22-9-8-21(4,18(24)29-22)20(22,2)3/h6-7,10H,8-9,11H2,1-5H3/t21-,22+/m0/s1
InChIKeyBGOASXWYSKVXNU-FCHUYYIVSA-N
XLogP3.28
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7-methoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-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 (7-methoxy-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-methoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 46906441) is (7-methoxy-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-methoxy-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-methoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is COc1ccc2c(C)cc(=O)oc2c1COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of (7-methoxy-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 BGOASXWYSKVXNU-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H24O7/c1-12-10-16(23)28-17-13(12)6-7-15(26-5)14(17)11-27-19(25)22-9-8-21(4,18(24)29-22)20(22,2)3/h6-7,10H,8-9,11H2,1-5H3/t21-,22+/m0/s1.
What are the key properties of (7-methoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(7-methoxy-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 400.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-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 46906441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).