[(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

C24H34O6 — CID 101089581

IUPAC[(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(CO)=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)O[C@H]12
InChIInChI=1S/C24H34O6/c1-16(8-6-10-18(3)14-25)7-5-9-17(2)11-12-24-21(28)13-20(15-26)22(23(24)30-24)29-19(4)27/h7,10-11,13,22-23,25-26H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+/t22-,23-,24+/m1/s1
InChIKeyAUXUIWMAFZEZRF-DAUDNIGISA-N
MW418.53 g/mol
LogP3.34
Rot. Bonds11

About [(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

[(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 101089581) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
PubChem CID101089581
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(CO)=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)O[C@H]12
InChIInChI=1S/C24H34O6/c1-16(8-6-10-18(3)14-25)7-5-9-17(2)11-12-24-21(28)13-20(15-26)22(23(24)30-24)29-19(4)27/h7,10-11,13,22-23,25-26H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+/t22-,23-,24+/m1/s1
InChIKeyAUXUIWMAFZEZRF-DAUDNIGISA-N
XLogP3.34
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate with MolForge

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Related Compounds

[(1R,2R,6R)-3-(hydroxymethyl)-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 101089579
[6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 163063931
[(1S,2R,6S)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 10811117
[(5E,9E)-11-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl] acetate
CID 11043303
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
[5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate
CID 23427973
[(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
CID 134318695
[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate
CID 118674734
6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
[(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 11742890
methyl (3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dienoate
CID 44518287
(4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 10479302

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The IUPAC name of [(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 101089581) is [(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.
What is the SMILES notation for [(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The canonical SMILES for [(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is CC(=O)O[C@@H]1C(CO)=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)O[C@H]12.
What is the InChIKey of [(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The InChIKey is AUXUIWMAFZEZRF-DAUDNIGISA-N. The full InChI is InChI=1S/C24H34O6/c1-16(8-6-10-18(3)14-25)7-5-9-17(2)11-12-24-21(28)13-20(15-26)22(23(24)30-24)29-19(4)27/h7,10-11,13,22-23,25-26H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+/t22-,23-,24+/m1/s1.
What are the key properties of [(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
[(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate has a molecular weight of 418.53 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 101089581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).