(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid

C25H22O7 — CID 167777556

IUPAC(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid
SMILESO=C1/C(=C\c2ccc3c(c2)OCCO3)CC(C(=O)O)C/C1=C\c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H22O7/c26-24-17(9-15-1-3-20-22(11-15)31-7-5-29-20)13-19(25(27)28)14-18(24)10-16-2-4-21-23(12-16)32-8-6-30-21/h1-4,9-12,19H,5-8,13-14H2,(H,27,28)/b17-9-,18-10+
InChIKeyJOFPYDZDEBTMOW-BUOZRGFLSA-N
MW434.44 g/mol
LogP3.76
Rot. Bonds3

About (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid

(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid (PubChem CID 167777556) has the molecular formula C25H22O7 and a molecular weight of 434.44 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid
PubChem CID167777556
Molecular FormulaC25H22O7
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid
SMILESO=C1/C(=C\c2ccc3c(c2)OCCO3)CC(C(=O)O)C/C1=C\c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H22O7/c26-24-17(9-15-1-3-20-22(11-15)31-7-5-29-20)13-19(25(27)28)14-18(24)10-16-2-4-21-23(12-16)32-8-6-30-21/h1-4,9-12,19H,5-8,13-14H2,(H,27,28)/b17-9-,18-10+
InChIKeyJOFPYDZDEBTMOW-BUOZRGFLSA-N
XLogP3.76
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7789023
1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
(2S,3E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylchromen-4-one
CID 7998178
(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 138684601
(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 154878982
(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458312
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 2337495
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)imidazolidine-2,4-dione
CID 4298348

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid?
The IUPAC name of (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid (CID 167777556) is (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid is O=C1/C(=C\c2ccc3c(c2)OCCO3)CC(C(=O)O)C/C1=C\c1ccc2c(c1)OCCO2.
What is the InChIKey of (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid?
The InChIKey is JOFPYDZDEBTMOW-BUOZRGFLSA-N. The full InChI is InChI=1S/C25H22O7/c26-24-17(9-15-1-3-20-22(11-15)31-7-5-29-20)13-19(25(27)28)14-18(24)10-16-2-4-21-23(12-16)32-8-6-30-21/h1-4,9-12,19H,5-8,13-14H2,(H,27,28)/b17-9-,18-10+.
What are the key properties of (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid?
(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 434.44 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 167777556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).