[(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

C24H34O5 — CID 101089579

IUPAC[(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
SMILESCC(=O)O[C@@H]1C(CO)=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H]12
InChIInChI=1S/C24H34O5/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-24-21(27)14-20(15-25)22(23(24)29-24)28-19(5)26/h8,10,12,14,22-23,25H,6-7,9,11,13,15H2,1-5H3/b17-10+,18-12+/t22-,23-,24+/m1/s1
InChIKeyOYNYZDMUQNAANI-CBDFSSCJSA-N
MW402.53 g/mol
LogP4.37
Rot. Bonds10

About [(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

[(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 (PubChem CID 101089579) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101089579
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C(CO)=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H]12
InChIInChI=1S/C24H34O5/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-24-21(27)14-20(15-25)22(23(24)29-24)28-19(5)26/h8,10,12,14,22-23,25H,6-7,9,11,13,15H2,1-5H3/b17-10+,18-12+/t22-,23-,24+/m1/s1
InChIKeyOYNYZDMUQNAANI-CBDFSSCJSA-N
XLogP4.37
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-oxo-6-[(2E,6E)-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

[(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
[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
6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
[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
[(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
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
[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
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
bromo 5,9-dimethyldeca-4,8-dienoate
CID 54185288
3-(4,8-dimethylnona-3,7-dienyl)-4-hydroxyoxolan-2-one
CID 71412265
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C(CO)=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H]12.
What is the InChIKey of [(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?
The InChIKey is OYNYZDMUQNAANI-CBDFSSCJSA-N. The full InChI is InChI=1S/C24H34O5/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-24-21(27)14-20(15-25)22(23(24)29-24)28-19(5)26/h8,10,12,14,22-23,25H,6-7,9,11,13,15H2,1-5H3/b17-10+,18-12+/t22-,23-,24+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 402.53 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101089579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).