methyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate

C13H20O3 — CID 24858887

IUPACmethyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(CC=C(C)C)C=CCC[C@@H]1O
InChIInChI=1S/C13H20O3/c1-10(2)7-9-13(12(15)16-3)8-5-4-6-11(13)14/h5,7-8,11,14H,4,6,9H2,1-3H3/t11-,13-/m0/s1
InChIKeyAZPDWEBYUIWQJJ-AAEUAGOBSA-N
MW224.30 g/mol
LogP2.21
Rot. Bonds3

About methyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate

methyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate (PubChem CID 24858887) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
PubChem CID24858887
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(CC=C(C)C)C=CCC[C@@H]1O
InChIInChI=1S/C13H20O3/c1-10(2)7-9-13(12(15)16-3)8-5-4-6-11(13)14/h5,7-8,11,14H,4,6,9H2,1-3H3/t11-,13-/m0/s1
InChIKeyAZPDWEBYUIWQJJ-AAEUAGOBSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate (CID 24858887) is methyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate is COC(=O)[C@]1(CC=C(C)C)C=CCC[C@@H]1O.
What is the InChIKey of methyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is AZPDWEBYUIWQJJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(2)7-9-13(12(15)16-3)8-5-4-6-11(13)14/h5,7-8,11,14H,4,6,9H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of methyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
methyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S)-6-hydroxy-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 24858887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).