(E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid

C13H20O3Se — CID 100922161

IUPAC(E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid
SMILESCC1(C)[C@H]2CC[C@]1(C[Se]/C=C/C(=O)O)[C@@H](O)C2
InChIInChI=1S/C13H20O3Se/c1-12(2)9-3-5-13(12,10(14)7-9)8-17-6-4-11(15)16/h4,6,9-10,14H,3,5,7-8H2,1-2H3,(H,15,16)/b6-4+/t9-,10-,13-/m0/s1
InChIKeyLBOGRFWVOAZANH-SDLONBDTSA-N
MW303.26 g/mol
LogP1.89
Rot. Bonds4

About (E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid

(E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid (PubChem CID 100922161) has the molecular formula C13H20O3Se and a molecular weight of 303.26 g/mol. Its IUPAC name is (E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid
PubChem CID100922161
Molecular FormulaC13H20O3Se
Molecular Weight303.26 g/mol
Exact Mass304.06
IUPAC Name(E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid
SMILESCC1(C)[C@H]2CC[C@]1(C[Se]/C=C/C(=O)O)[C@@H](O)C2
InChIInChI=1S/C13H20O3Se/c1-12(2)9-3-5-13(12,10(14)7-9)8-17-6-4-11(15)16/h4,6,9-10,14H,3,5,7-8H2,1-2H3,(H,15,16)/b6-4+/t9-,10-,13-/m0/s1
InChIKeyLBOGRFWVOAZANH-SDLONBDTSA-N
XLogP1.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid (CID 100922161) is (E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid is CC1(C)[C@H]2CC[C@]1(C[Se]/C=C/C(=O)O)[C@@H](O)C2.
What is the InChIKey of (E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid?
The InChIKey is LBOGRFWVOAZANH-SDLONBDTSA-N. The full InChI is InChI=1S/C13H20O3Se/c1-12(2)9-3-5-13(12,10(14)7-9)8-17-6-4-11(15)16/h4,6,9-10,14H,3,5,7-8H2,1-2H3,(H,15,16)/b6-4+/t9-,10-,13-/m0/s1.
What are the key properties of (E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid?
(E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid has a molecular weight of 303.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid is sourced from PubChem (CID 100922161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).