[(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate

C22H24O6 — CID 6959589

IUPAC[(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@](C)([C@H](OC(=O)c3cc4ccccc4oc3=O)C1)C2(C)C
InChIInChI=1S/C22H24O6/c1-20(2)21(3)9-10-22(20,19(25)26-4)12-16(21)28-18(24)14-11-13-7-5-6-8-15(13)27-17(14)23/h5-8,11,16H,9-10,12H2,1-4H3/t16-,21+,22-/m1/s1
InChIKeyHRLPOZCJNLVAKW-URZJWIJPSA-N
MW384.43 g/mol
LogP3.71
Rot. Bonds3

About [(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate

[(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate (PubChem CID 6959589) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate
PubChem CID6959589
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name[(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@](C)([C@H](OC(=O)c3cc4ccccc4oc3=O)C1)C2(C)C
InChIInChI=1S/C22H24O6/c1-20(2)21(3)9-10-22(20,19(25)26-4)12-16(21)28-18(24)14-11-13-7-5-6-8-15(13)27-17(14)23/h5-8,11,16H,9-10,12H2,1-4H3/t16-,21+,22-/m1/s1
InChIKeyHRLPOZCJNLVAKW-URZJWIJPSA-N
XLogP3.71
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate (CID 6959589) is [(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate is COC(=O)[C@@]12CC[C@@](C)([C@H](OC(=O)c3cc4ccccc4oc3=O)C1)C2(C)C.
What is the InChIKey of [(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate?
The InChIKey is HRLPOZCJNLVAKW-URZJWIJPSA-N. The full InChI is InChI=1S/C22H24O6/c1-20(2)21(3)9-10-22(20,19(25)26-4)12-16(21)28-18(24)14-11-13-7-5-6-8-15(13)27-17(14)23/h5-8,11,16H,9-10,12H2,1-4H3/t16-,21+,22-/m1/s1.
What are the key properties of [(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate?
[(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 6959589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).