(2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one

C11H16O2 — CID 10012524

IUPAC(2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one
SMILESC[C@H](O)C(=O)[C@H]1C[C@@H]2C=C[C@@]1(C)C2
InChIInChI=1S/C11H16O2/c1-7(12)10(13)9-5-8-3-4-11(9,2)6-8/h3-4,7-9,12H,5-6H2,1-2H3/t7-,8-,9+,11-/m0/s1
InChIKeyJZLVKQYECSPENL-CKEKPRIKSA-N
MW180.25 g/mol
LogP1.54
Rot. Bonds2

About (2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one

(2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one (PubChem CID 10012524) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one
PubChem CID10012524
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one
SMILESC[C@H](O)C(=O)[C@H]1C[C@@H]2C=C[C@@]1(C)C2
InChIInChI=1S/C11H16O2/c1-7(12)10(13)9-5-8-3-4-11(9,2)6-8/h3-4,7-9,12H,5-6H2,1-2H3/t7-,8-,9+,11-/m0/s1
InChIKeyJZLVKQYECSPENL-CKEKPRIKSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one (CID 10012524) is (2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one is C[C@H](O)C(=O)[C@H]1C[C@@H]2C=C[C@@]1(C)C2.
What is the InChIKey of (2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one?
The InChIKey is JZLVKQYECSPENL-CKEKPRIKSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(12)10(13)9-5-8-3-4-11(9,2)6-8/h3-4,7-9,12H,5-6H2,1-2H3/t7-,8-,9+,11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one?
(2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]hept-5-enyl]propan-1-one is sourced from PubChem (CID 10012524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).