[(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate

C20H26O6 — CID 10864042

IUPAC[(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate
SMILESC=C[C@H](/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C=C)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C20H26O6/c1-7-13(3)16(24-14(4)21)12-10-9-11-15(8-2)17-18(22)25-20(5,6)26-19(17)23/h7-13,15-17H,1-2H2,3-6H3/b11-9+,12-10+/t13-,15-,16+/m1/s1
InChIKeyVEBIWUDBRLTBOP-IMYPEFJISA-N
MW362.42 g/mol
LogP3.11
Rot. Bonds8

About [(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate

[(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate (PubChem CID 10864042) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate
PubChem CID10864042
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate
SMILESC=C[C@H](/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C=C)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C20H26O6/c1-7-13(3)16(24-14(4)21)12-10-9-11-15(8-2)17-18(22)25-20(5,6)26-19(17)23/h7-13,15-17H,1-2H2,3-6H3/b11-9+,12-10+/t13-,15-,16+/m1/s1
InChIKeyVEBIWUDBRLTBOP-IMYPEFJISA-N
XLogP3.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate with MolForge

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Related Compounds

Methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate
CID 21335776
Methyl 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
CID 69409233
1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate
CID 142641475
methyl (2S)-2-ethyl-5,5-dimethoxy-7-oxo-2,6-dihydrooxepine-6-carboxylate
CID 145030216
6-Butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 150364233
6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid
CID 151288727
6,6-Bis(3-methylbut-2-enoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 151936738
6-Acetyloxy-6-ethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 152479320
6-Ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 154222938
dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate
CID 159116234
ZINC bis(6-butoxycyclohexa-2,4-diene-1-carboxylate)
CID 175024070
(3-Ethoxy-3-oxopropyl) 6-ethoxy-3,6-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 176014919

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate?
The IUPAC name of [(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate (CID 10864042) is [(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate.
What is the SMILES notation for [(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate?
The canonical SMILES for [(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate is C=C[C@H](/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C=C)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of [(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate?
The InChIKey is VEBIWUDBRLTBOP-IMYPEFJISA-N. The full InChI is InChI=1S/C20H26O6/c1-7-13(3)16(24-14(4)21)12-10-9-11-15(8-2)17-18(22)25-20(5,6)26-19(17)23/h7-13,15-17H,1-2H2,3-6H3/b11-9+,12-10+/t13-,15-,16+/m1/s1.
What are the key properties of [(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate?
[(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate has a molecular weight of 362.42 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate is sourced from PubChem (CID 10864042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).