7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid

C22H24O6 — CID 74929622

IUPAC7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid
SMILESCC1CCCCC2C(=O)C=CC3OC(C=CC=CC=CC(=O)O)=C(C(=O)O1)C32
InChIInChI=1S/C22H24O6/c1-14-8-6-7-9-15-16(23)12-13-18-20(15)21(22(26)27-14)17(28-18)10-4-2-3-5-11-19(24)25/h2-5,10-15,18,20H,6-9H2,1H3,(H,24,25)
InChIKeyJNAUHZYEDHLHAJ-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.27
Rot. Bonds4

About 7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid

7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid (PubChem CID 74929622) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid
PubChem CID74929622
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid
SMILESCC1CCCCC2C(=O)C=CC3OC(C=CC=CC=CC(=O)O)=C(C(=O)O1)C32
InChIInChI=1S/C22H24O6/c1-14-8-6-7-9-15-16(23)12-13-18-20(15)21(22(26)27-14)17(28-18)10-4-2-3-5-11-19(24)25/h2-5,10-15,18,20H,6-9H2,1H3,(H,24,25)
InChIKeyJNAUHZYEDHLHAJ-UHFFFAOYSA-N
XLogP3.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid with MolForge

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Related Compounds

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CID 637324
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CID 23760128
[(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 155529407
(3aS,4R,10E,11aR)-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 155567841
(1R,2R,4S,6S,12S,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione
CID 164614020
Colletoin A
CID 164625613
Sequoiatone E
CID 10872842
Sequoiatone D
CID 10883657
Dictyosphaeric Acid A
CID 21585555
Sequoiatone C
CID 10915738
Blumiolide-C
CID 11551661
methyl (6E,7R)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]cyclopenta[c]pyran-5-carboxylate
CID 15382209

Frequently Asked Questions

What is the IUPAC name of 7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid?
The IUPAC name of 7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid (CID 74929622) is 7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for 7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid?
The canonical SMILES for 7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid is CC1CCCCC2C(=O)C=CC3OC(C=CC=CC=CC(=O)O)=C(C(=O)O1)C32.
What is the InChIKey of 7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid?
The InChIKey is JNAUHZYEDHLHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-14-8-6-7-9-15-16(23)12-13-18-20(15)21(22(26)27-14)17(28-18)10-4-2-3-5-11-19(24)25/h2-5,10-15,18,20H,6-9H2,1H3,(H,24,25).
What are the key properties of 7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid?
7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 74929622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).