6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C15H18O3 — CID 139935154

IUPAC6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2C(O)C3CC2C1(C1CC2C=CC1C2)C3
InChIInChI=1S/C15H18O3/c16-12-9-5-11-13(12)18-14(17)15(11,6-9)10-4-7-1-2-8(10)3-7/h1-2,7-13,16H,3-6H2
InChIKeyIQPRPKYYEIJNRN-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.51
Rot. Bonds1

About 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one

6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 139935154) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID139935154
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2C(O)C3CC2C1(C1CC2C=CC1C2)C3
InChIInChI=1S/C15H18O3/c16-12-9-5-11-13(12)18-14(17)15(11,6-9)10-4-7-1-2-8(10)3-7/h1-2,7-13,16H,3-6H2
InChIKeyIQPRPKYYEIJNRN-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid
CID 155003146
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 59371047
11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one
CID 163892454
[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 59371033
(1R)-bicyclo[2.2.1]hept-5-en-2-ol
CID 67822008
(4S,5R)-5-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-hydroxy-4,5-dimethyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-oxazolidin-2-one
CID 98056495
(4,4-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68821741
(1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 163035080
(2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
CID 101175778
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70017410
2-bicyclo[2.2.1]hept-5-enylazanium
CID 134866757
(1R,2R,9R)-tricyclo[7.2.1.02,6]dodec-10-en-3-one
CID 91249500

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 139935154) is 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one is O=C1OC2C(O)C3CC2C1(C1CC2C=CC1C2)C3.
What is the InChIKey of 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is IQPRPKYYEIJNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-12-9-5-11-13(12)18-14(17)15(11,6-9)10-4-7-1-2-8(10)3-7/h1-2,7-13,16H,3-6H2.
What are the key properties of 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 246.31 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 139935154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).