(2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one

C23H20O5 — CID 98294857

IUPAC(2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one
SMILESC[C@H]1CC/C(=C\c2cccc3c2OCO3)C(=O)/C1=C/c1cccc2c1OCO2
InChIInChI=1S/C23H20O5/c1-14-8-9-15(10-16-4-2-6-19-22(16)27-12-25-19)21(24)18(14)11-17-5-3-7-20-23(17)28-13-26-20/h2-7,10-11,14H,8-9,12-13H2,1H3/b15-10+,18-11+/t14-/m0/s1
InChIKeyFSZSKZPBBDNRLI-YMLKYSOESA-N
MW376.41 g/mol
LogP4.61
Rot. Bonds2

About (2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one

(2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one (PubChem CID 98294857) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is (2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one
PubChem CID98294857
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name(2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one
SMILESC[C@H]1CC/C(=C\c2cccc3c2OCO3)C(=O)/C1=C/c1cccc2c1OCO2
InChIInChI=1S/C23H20O5/c1-14-8-9-15(10-16-4-2-6-19-22(16)27-12-25-19)21(24)18(14)11-17-5-3-7-20-23(17)28-13-26-20/h2-7,10-11,14H,8-9,12-13H2,1H3/b15-10+,18-11+/t14-/m0/s1
InChIKeyFSZSKZPBBDNRLI-YMLKYSOESA-N
XLogP4.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.61
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'}

Analyze (2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one?
The IUPAC name of (2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one (CID 98294857) is (2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one.
What is the SMILES notation for (2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one?
The canonical SMILES for (2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one is C[C@H]1CC/C(=C\c2cccc3c2OCO3)C(=O)/C1=C/c1cccc2c1OCO2.
What is the InChIKey of (2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one?
The InChIKey is FSZSKZPBBDNRLI-YMLKYSOESA-N. The full InChI is InChI=1S/C23H20O5/c1-14-8-9-15(10-16-4-2-6-19-22(16)27-12-25-19)21(24)18(14)11-17-5-3-7-20-23(17)28-13-26-20/h2-7,10-11,14H,8-9,12-13H2,1H3/b15-10+,18-11+/t14-/m0/s1.
What are the key properties of (2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one?
(2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one has a molecular weight of 376.41 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)-3-methylcyclohexan-1-one is sourced from PubChem (CID 98294857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).