4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one

C20H28O3 — CID 162866089

IUPAC4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one
SMILESCOc1cc(C=C(C)CC[C@@]2(C)C(C)=CCC[C@H]2C)oc(=O)c1
InChIInChI=1S/C20H28O3/c1-14(11-18-12-17(22-5)13-19(21)23-18)9-10-20(4)15(2)7-6-8-16(20)3/h7,11-13,16H,6,8-10H2,1-5H3/t16-,20+/m1/s1
InChIKeyNCBOYBRBUGFNGR-UZLBHIALSA-N
MW316.44 g/mol
LogP5.21
Rot. Bonds5

About 4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one

4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one (PubChem CID 162866089) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one
PubChem CID162866089
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one
SMILESCOc1cc(C=C(C)CC[C@@]2(C)C(C)=CCC[C@H]2C)oc(=O)c1
InChIInChI=1S/C20H28O3/c1-14(11-18-12-17(22-5)13-19(21)23-18)9-10-20(4)15(2)7-6-8-16(20)3/h7,11-13,16H,6,8-10H2,1-5H3/t16-,20+/m1/s1
InChIKeyNCBOYBRBUGFNGR-UZLBHIALSA-N
XLogP5.21
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
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 4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one?
The IUPAC name of 4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one (CID 162866089) is 4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one?
The canonical SMILES for 4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one is COc1cc(C=C(C)CC[C@@]2(C)C(C)=CCC[C@H]2C)oc(=O)c1.
What is the InChIKey of 4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one?
The InChIKey is NCBOYBRBUGFNGR-UZLBHIALSA-N. The full InChI is InChI=1S/C20H28O3/c1-14(11-18-12-17(22-5)13-19(21)23-18)9-10-20(4)15(2)7-6-8-16(20)3/h7,11-13,16H,6,8-10H2,1-5H3/t16-,20+/m1/s1.
What are the key properties of 4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one?
4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one has a molecular weight of 316.44 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[2-methyl-4-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one is sourced from PubChem (CID 162866089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).