(2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one

C25H28O5 — CID 92858095

IUPAC(2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
SMILESCOc1ccc(/C=C2\C(=O)/C(=C/c3ccc(OC)c(OC)c3)CC[C@H]2C)cc1OC
InChIInChI=1S/C25H28O5/c1-16-6-9-19(12-17-7-10-21(27-2)23(14-17)29-4)25(26)20(16)13-18-8-11-22(28-3)24(15-18)30-5/h7-8,10-16H,6,9H2,1-5H3/b19-12+,20-13-/t16-/m1/s1
InChIKeyFNEHNMVDEJMKOR-DBGZARRSSA-N
MW408.49 g/mol
LogP5.19
Rot. Bonds6

About (2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one

(2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one (PubChem CID 92858095) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is (2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
PubChem CID92858095
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name(2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
SMILESCOc1ccc(/C=C2\C(=O)/C(=C/c3ccc(OC)c(OC)c3)CC[C@H]2C)cc1OC
InChIInChI=1S/C25H28O5/c1-16-6-9-19(12-17-7-10-21(27-2)23(14-17)29-4)25(26)20(16)13-18-8-11-22(28-3)24(15-18)30-5/h7-8,10-16H,6,9H2,1-5H3/b19-12+,20-13-/t16-/m1/s1
InChIKeyFNEHNMVDEJMKOR-DBGZARRSSA-N
XLogP5.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one?
The IUPAC name of (2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one (CID 92858095) is (2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one.
What is the SMILES notation for (2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one?
The canonical SMILES for (2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one is COc1ccc(/C=C2\C(=O)/C(=C/c3ccc(OC)c(OC)c3)CC[C@H]2C)cc1OC.
What is the InChIKey of (2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one?
The InChIKey is FNEHNMVDEJMKOR-DBGZARRSSA-N. The full InChI is InChI=1S/C25H28O5/c1-16-6-9-19(12-17-7-10-21(27-2)23(14-17)29-4)25(26)20(16)13-18-8-11-22(28-3)24(15-18)30-5/h7-8,10-16H,6,9H2,1-5H3/b19-12+,20-13-/t16-/m1/s1.
What are the key properties of (2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one?
(2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one has a molecular weight of 408.49 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one is sourced from PubChem (CID 92858095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).