6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran

C21H32O2 — CID 23338791

IUPAC6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran
SMILESCOC1C=C(C)CC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)O1
InChIInChI=1S/C21H32O2/c1-15(12-18-13-16(2)14-20(22-6)23-18)9-10-19-17(3)8-7-11-21(19,4)5/h9-10,12,14,18,20H,7-8,11,13H2,1-6H3/b10-9+,15-12+
InChIKeyCFDPPVASFYXFJK-MKQCFFQWSA-N
MW316.49 g/mol
LogP5.72
Rot. Bonds4

About 6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran

6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran (PubChem CID 23338791) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran
PubChem CID23338791
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran
SMILESCOC1C=C(C)CC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)O1
InChIInChI=1S/C21H32O2/c1-15(12-18-13-16(2)14-20(22-6)23-18)9-10-19-17(3)8-7-11-21(19,4)5/h9-10,12,14,18,20H,7-8,11,13H2,1-6H3/b10-9+,15-12+
InChIKeyCFDPPVASFYXFJK-MKQCFFQWSA-N
XLogP5.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran?
The IUPAC name of 6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran (CID 23338791) is 6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran.
What is the SMILES notation for 6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran?
The canonical SMILES for 6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran is COC1C=C(C)CC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)O1.
What is the InChIKey of 6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran?
The InChIKey is CFDPPVASFYXFJK-MKQCFFQWSA-N. The full InChI is InChI=1S/C21H32O2/c1-15(12-18-13-16(2)14-20(22-6)23-18)9-10-19-17(3)8-7-11-21(19,4)5/h9-10,12,14,18,20H,7-8,11,13H2,1-6H3/b10-9+,15-12+.
What are the key properties of 6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran?
6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran has a molecular weight of 316.49 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran is sourced from PubChem (CID 23338791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).