[(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

C24H34O4 — CID 139585206

IUPAC[(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@H]12
InChIInChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-24-21(26)15-19(5)22(23(24)28-24)27-20(6)25/h9,11,13,15,22-23H,7-8,10,12,14H2,1-6H3/t22-,23-,24+/m1/s1
InChIKeyDOKAHTTXUSOTHL-SMIHKQSGSA-N
MW386.53 g/mol
LogP5.39
Rot. Bonds9

About [(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

[(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 139585206) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
PubChem CID139585206
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@H]12
InChIInChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-24-21(26)15-19(5)22(23(24)28-24)27-20(6)25/h9,11,13,15,22-23H,7-8,10,12,14H2,1-6H3/t22-,23-,24+/m1/s1
InChIKeyDOKAHTTXUSOTHL-SMIHKQSGSA-N
XLogP5.39
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate with MolForge

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Related Compounds

7-Deacetoxyyanuthone
CID 10360155
Flagranone A
CID 10575770
Penicyclone E
CID 127038027
Tricholomenyn A
CID 10357441
Flagranone C
CID 10664572
(1R,6R)-6-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
CID 121596209
7-deacetoxyyanuthone A
CID 45359146
methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 11326298
[(1R,2R,6R)-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 44343462
[(1R,2S,6R)-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 44343777
Yanuthone A
CID 21775834
Yanuthone C
CID 21775836

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The IUPAC name of [(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 139585206) is [(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.
What is the SMILES notation for [(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The canonical SMILES for [(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is CC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@H]12.
What is the InChIKey of [(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The InChIKey is DOKAHTTXUSOTHL-SMIHKQSGSA-N. The full InChI is InChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-24-21(26)15-19(5)22(23(24)28-24)27-20(6)25/h9,11,13,15,22-23H,7-8,10,12,14H2,1-6H3/t22-,23-,24+/m1/s1.
What are the key properties of [(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
[(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate has a molecular weight of 386.53 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R)-3-methyl-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 139585206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).