(2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one

C18H28O2 — CID 162929576

IUPAC(2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one
SMILESCC1=CC(=O)C[C@@](C)(CC[C@]2(C)C(C)=CCC[C@H]2C)O1
InChIInChI=1S/C18H28O2/c1-13-7-6-8-14(2)18(13,5)10-9-17(4)12-16(19)11-15(3)20-17/h7,11,14H,6,8-10,12H2,1-5H3/t14-,17-,18-/m1/s1
InChIKeyWHZFYNOZQWGAQX-ZTFGCOKTSA-N
MW276.42 g/mol
LogP4.80
Rot. Bonds3

About (2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one

(2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one (PubChem CID 162929576) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one.

Molecular Properties

Compound Name(2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one
PubChem CID162929576
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one
SMILESCC1=CC(=O)C[C@@](C)(CC[C@]2(C)C(C)=CCC[C@H]2C)O1
InChIInChI=1S/C18H28O2/c1-13-7-6-8-14(2)18(13,5)10-9-17(4)12-16(19)11-15(3)20-17/h7,11,14H,6,8-10,12H2,1-5H3/t14-,17-,18-/m1/s1
InChIKeyWHZFYNOZQWGAQX-ZTFGCOKTSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576368
(2R,4S)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576369
(2R,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576374
(2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576375
(1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione
CID 137646748
(6R,11S)-3-methoxy-2,4,4-trimethyl-8-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145977592
(6S,11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145966067
Sollasin E
CID 9970696
Myrtucommulone K
CID 132513185
(1R,4R,7S,11S,12S)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione
CID 137634617
Deodarone
CID 14657303
(6S)-2,2,6-trimethyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-4-one
CID 101162778

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one?
The IUPAC name of (2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one (CID 162929576) is (2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one.
What is the SMILES notation for (2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one?
The canonical SMILES for (2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one is CC1=CC(=O)C[C@@](C)(CC[C@]2(C)C(C)=CCC[C@H]2C)O1.
What is the InChIKey of (2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one?
The InChIKey is WHZFYNOZQWGAQX-ZTFGCOKTSA-N. The full InChI is InChI=1S/C18H28O2/c1-13-7-6-8-14(2)18(13,5)10-9-17(4)12-16(19)11-15(3)20-17/h7,11,14H,6,8-10,12H2,1-5H3/t14-,17-,18-/m1/s1.
What are the key properties of (2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one?
(2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one has a molecular weight of 276.42 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one is sourced from PubChem (CID 162929576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).