(1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one

C24H20O6 — CID 98043226

IUPAC(1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)[C@@H](O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20O6/c25-19(7-3-1-5-17-9-11-21-23(13-17)29-15-27-21)20(26)8-4-2-6-18-10-12-22-24(14-18)30-16-28-22/h1-14,19,25H,15-16H2/b5-1+,6-2+,7-3+,8-4+/t19-/m0/s1
InChIKeyIFYHXLAEKZCPAL-RAXTVVSESA-N
MW404.42 g/mol
LogP3.91
Rot. Bonds7

About (1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one

(1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one (PubChem CID 98043226) has the molecular formula C24H20O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is (1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one.

Molecular Properties

Compound Name(1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one
PubChem CID98043226
Molecular FormulaC24H20O6
Molecular Weight404.42 g/mol
Exact Mass404.13
IUPAC Name(1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)[C@@H](O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20O6/c25-19(7-3-1-5-17-9-11-21-23(13-17)29-15-27-21)20(26)8-4-2-6-18-10-12-22-24(14-18)30-16-28-22/h1-14,19,25H,15-16H2/b5-1+,6-2+,7-3+,8-4+/t19-/m0/s1
InChIKeyIFYHXLAEKZCPAL-RAXTVVSESA-N
XLogP3.91
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide
CID 88784314
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one
CID 175364449
(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
CID 24832825
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 173250148
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-dicyclohexylpenta-2,4-dienamide
CID 88780505

Frequently Asked Questions

What is the IUPAC name of (1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one?
The IUPAC name of (1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one (CID 98043226) is (1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one.
What is the SMILES notation for (1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one?
The canonical SMILES for (1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)[C@@H](O)/C=C/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one?
The InChIKey is IFYHXLAEKZCPAL-RAXTVVSESA-N. The full InChI is InChI=1S/C24H20O6/c25-19(7-3-1-5-17-9-11-21-23(13-17)29-15-27-21)20(26)8-4-2-6-18-10-12-22-24(14-18)30-16-28-22/h1-14,19,25H,15-16H2/b5-1+,6-2+,7-3+,8-4+/t19-/m0/s1.
What are the key properties of (1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one?
(1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one has a molecular weight of 404.42 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one is sourced from PubChem (CID 98043226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).