[(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate

C17H28O3 — CID 163066041

IUPAC[(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)CC[C@@]1(O)[C@H](C)CCC=C(C)C
InChIInChI=1S/C17H28O3/c1-12(2)7-6-8-14(4)17(19)10-9-13(3)11-16(17)20-15(5)18/h7,11,14,16,19H,6,8-10H2,1-5H3/t14-,16-,17-/m1/s1
InChIKeyGHMRGLKPQJPFCD-DJIMGWMZSA-N
MW280.41 g/mol
LogP3.77
Rot. Bonds5

About [(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate

[(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate (PubChem CID 163066041) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate
PubChem CID163066041
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)CC[C@@]1(O)[C@H](C)CCC=C(C)C
InChIInChI=1S/C17H28O3/c1-12(2)7-6-8-14(4)17(19)10-9-13(3)11-16(17)20-15(5)18/h7,11,14,16,19H,6,8-10H2,1-5H3/t14-,16-,17-/m1/s1
InChIKeyGHMRGLKPQJPFCD-DJIMGWMZSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.77
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 [(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate (CID 163066041) is [(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C(C)CC[C@@]1(O)[C@H](C)CCC=C(C)C.
What is the InChIKey of [(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate?
The InChIKey is GHMRGLKPQJPFCD-DJIMGWMZSA-N. The full InChI is InChI=1S/C17H28O3/c1-12(2)7-6-8-14(4)17(19)10-9-13(3)11-16(17)20-15(5)18/h7,11,14,16,19H,6,8-10H2,1-5H3/t14-,16-,17-/m1/s1.
What are the key properties of [(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate?
[(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 163066041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).