[(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate

C12H18O3 — CID 163031276

IUPAC[(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
SMILESC=C(C)[C@@H]1C[C@@H](O)C(C)=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O3/c1-7(2)10-6-11(14)8(3)5-12(10)15-9(4)13/h5,10-12,14H,1,6H2,2-4H3/t10-,11+,12-/m0/s1
InChIKeyOKQNBLMBMSJUFT-TUAOUCFPSA-N
MW210.27 g/mol
LogP1.82
Rot. Bonds2

About [(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate

[(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate (PubChem CID 163031276) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
PubChem CID163031276
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
SMILESC=C(C)[C@@H]1C[C@@H](O)C(C)=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O3/c1-7(2)10-6-11(14)8(3)5-12(10)15-9(4)13/h5,10-12,14H,1,6H2,2-4H3/t10-,11+,12-/m0/s1
InChIKeyOKQNBLMBMSJUFT-TUAOUCFPSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.82
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 [(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate (CID 163031276) is [(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate is C=C(C)[C@@H]1C[C@@H](O)C(C)=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate?
The InChIKey is OKQNBLMBMSJUFT-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(2)10-6-11(14)8(3)5-12(10)15-9(4)13/h5,10-12,14H,1,6H2,2-4H3/t10-,11+,12-/m0/s1.
What are the key properties of [(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate?
[(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate has a molecular weight of 210.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 163031276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).