7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C22H24O3 — CID 132578517

IUPAC7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCC1(C)[C@H]2CC=C(COc3ccc4c5c(c(=O)oc4c3)CCC5)[C@H]1C2
InChIInChI=1S/C22H24O3/c1-22(2)14-7-6-13(19(22)10-14)12-24-15-8-9-17-16-4-3-5-18(16)21(23)25-20(17)11-15/h6,8-9,11,14,19H,3-5,7,10,12H2,1-2H3/t14-,19+/m0/s1
InChIKeyIUWBZHKQPZGCOQ-IFXJQAMLSA-N
MW336.43 g/mol
LogP4.65
Rot. Bonds3

About 7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 132578517) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID132578517
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCC1(C)[C@H]2CC=C(COc3ccc4c5c(c(=O)oc4c3)CCC5)[C@H]1C2
InChIInChI=1S/C22H24O3/c1-22(2)14-7-6-13(19(22)10-14)12-24-15-8-9-17-16-4-3-5-18(16)21(23)25-20(17)11-15/h6,8-9,11,14,19H,3-5,7,10,12H2,1-2H3/t14-,19+/m0/s1
InChIKeyIUWBZHKQPZGCOQ-IFXJQAMLSA-N
XLogP4.65
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 132578517) is 7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is CC1(C)[C@H]2CC=C(COc3ccc4c5c(c(=O)oc4c3)CCC5)[C@H]1C2.
What is the InChIKey of 7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is IUWBZHKQPZGCOQ-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H24O3/c1-22(2)14-7-6-13(19(22)10-14)12-24-15-8-9-17-16-4-3-5-18(16)21(23)25-20(17)11-15/h6,8-9,11,14,19H,3-5,7,10,12H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of 7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 336.43 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 132578517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).