1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol

C12H20O2 — CID 130831182

IUPAC1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol
SMILESCC(O)[C@H]1CCC2=C([C@@H](CO)C2)[C@@H]1C
InChIInChI=1S/C12H20O2/c1-7-11(8(2)14)4-3-9-5-10(6-13)12(7)9/h7-8,10-11,13-14H,3-6H2,1-2H3/t7-,8?,10-,11+/m1/s1
InChIKeyAAXQVMVKJHFILD-IKBIKEAHSA-N
MW196.29 g/mol
LogP1.72
Rot. Bonds2

About 1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol

1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol (PubChem CID 130831182) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol.

Molecular Properties

Compound Name1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol
PubChem CID130831182
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol
SMILESCC(O)[C@H]1CCC2=C([C@@H](CO)C2)[C@@H]1C
InChIInChI=1S/C12H20O2/c1-7-11(8(2)14)4-3-9-5-10(6-13)12(7)9/h7-8,10-11,13-14H,3-6H2,1-2H3/t7-,8?,10-,11+/m1/s1
InChIKeyAAXQVMVKJHFILD-IKBIKEAHSA-N
XLogP1.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
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 1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol?
The IUPAC name of 1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol (CID 130831182) is 1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol.
What is the SMILES notation for 1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol?
The canonical SMILES for 1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol is CC(O)[C@H]1CCC2=C([C@@H](CO)C2)[C@@H]1C.
What is the InChIKey of 1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol?
The InChIKey is AAXQVMVKJHFILD-IKBIKEAHSA-N. The full InChI is InChI=1S/C12H20O2/c1-7-11(8(2)14)4-3-9-5-10(6-13)12(7)9/h7-8,10-11,13-14H,3-6H2,1-2H3/t7-,8?,10-,11+/m1/s1.
What are the key properties of 1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol?
1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol has a molecular weight of 196.29 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,8S)-8-(hydroxymethyl)-2-methyl-3-bicyclo[4.2.0]oct-1(6)-enyl]ethanol is sourced from PubChem (CID 130831182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).