4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

C17H22O4 — CID 10989911

IUPAC4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(O)(C2=C[C@@H]3C=C[C@H]2C3)C1=O
InChIInChI=1S/C17H22O4/c1-9(2)20-14-15(18)17(19,16(14)21-10(3)4)13-8-11-5-6-12(13)7-11/h5-6,8-12,19H,7H2,1-4H3/t11-,12+,17?/m1/s1
InChIKeyABGGNWWTRANEPY-XGDHHHFCSA-N
MW290.36 g/mol
LogP2.49
Rot. Bonds5

About 4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 10989911) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID10989911
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(O)(C2=C[C@@H]3C=C[C@H]2C3)C1=O
InChIInChI=1S/C17H22O4/c1-9(2)20-14-15(18)17(19,16(14)21-10(3)4)13-8-11-5-6-12(13)7-11/h5-6,8-12,19H,7H2,1-4H3/t11-,12+,17?/m1/s1
InChIKeyABGGNWWTRANEPY-XGDHHHFCSA-N
XLogP2.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,14-dione
CID 118709295
(2S,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one
CID 145958170
(2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one
CID 127049680
CID 134876511
CID 134876511
4-Hydroxy-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-en-2-ylcyclobut-2-en-1-one
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4-(Cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 121003403
4-(2-Bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
CID 134873649
6-(Cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
CID 10592971
3-Butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione
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2,3-Dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one
CID 22910855
(6S)-6-hydroxy-2-methyl-5-(3-methylbut-2-enyl)-6-(4-methylpent-3-enoyl)-5H-cyclopenta[b]furan-3,4-dione
CID 70884523

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of 4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 10989911) is 4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for 4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for 4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is CC(C)OC1=C(OC(C)C)C(O)(C2=C[C@@H]3C=C[C@H]2C3)C1=O.
What is the InChIKey of 4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is ABGGNWWTRANEPY-XGDHHHFCSA-N. The full InChI is InChI=1S/C17H22O4/c1-9(2)20-14-15(18)17(19,16(14)21-10(3)4)13-8-11-5-6-12(13)7-11/h5-6,8-12,19H,7H2,1-4H3/t11-,12+,17?/m1/s1.
What are the key properties of 4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 290.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 10989911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).