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

C25H30O7 — CID 46906416

IUPAC[(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1cc(=O)oc2c([C@H](C)OC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c(OC(C)C)ccc12
InChIInChI=1S/C25H30O7/c1-13(2)29-17-9-8-16-14(3)12-18(26)31-20(16)19(17)15(4)30-22(28)25-11-10-24(7,21(27)32-25)23(25,5)6/h8-9,12-13,15H,10-11H2,1-7H3/t15-,24-,25+/m0/s1
InChIKeyTVXFFXUXPMKKMK-CZCIIYHRSA-N
MW442.51 g/mol
LogP4.61
Rot. Bonds5

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

[(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 46906416) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is [(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID46906416
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name[(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1cc(=O)oc2c([C@H](C)OC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c(OC(C)C)ccc12
InChIInChI=1S/C25H30O7/c1-13(2)29-17-9-8-16-14(3)12-18(26)31-20(16)19(17)15(4)30-22(28)25-11-10-24(7,21(27)32-25)23(25,5)6/h8-9,12-13,15H,10-11H2,1-7H3/t15-,24-,25+/m0/s1
InChIKeyTVXFFXUXPMKKMK-CZCIIYHRSA-N
XLogP4.61
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 46906416) is [(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is Cc1cc(=O)oc2c([C@H](C)OC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c(OC(C)C)ccc12.
What is the InChIKey of [(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is TVXFFXUXPMKKMK-CZCIIYHRSA-N. The full InChI is InChI=1S/C25H30O7/c1-13(2)29-17-9-8-16-14(3)12-18(26)31-20(16)19(17)15(4)30-22(28)25-11-10-24(7,21(27)32-25)23(25,5)6/h8-9,12-13,15H,10-11H2,1-7H3/t15-,24-,25+/m0/s1.
What are the key properties of [(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 46906416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).