[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

C24H34O5 — CID 163063931

IUPAC[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
SMILESCC(=O)OC1C(C)=CC(=O)C2(CC=C(C)CCC=C(C)CCC=C(C)CO)OC12
InChIInChI=1S/C24H34O5/c1-16(9-7-11-18(3)15-25)8-6-10-17(2)12-13-24-21(27)14-19(4)22(23(24)29-24)28-20(5)26/h8,11-12,14,22-23,25H,6-7,9-10,13,15H2,1-5H3
InChIKeyULUIYCOUZXIMPX-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.37
Rot. Bonds10

About [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

[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 (PubChem CID 163063931) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163063931
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[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
SMILESCC(=O)OC1C(C)=CC(=O)C2(CC=C(C)CCC=C(C)CCC=C(C)CO)OC12
InChIInChI=1S/C24H34O5/c1-16(9-7-11-18(3)15-25)8-6-10-17(2)12-13-24-21(27)14-19(4)22(23(24)29-24)28-20(5)26/h8,11-12,14,22-23,25H,6-7,9-10,13,15H2,1-5H3
InChIKeyULUIYCOUZXIMPX-UHFFFAOYSA-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 [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 with MolForge

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Launch Full Analysis

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
[(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
[(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
[(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
6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
[(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,2R,5R,6S)-1-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 177466445
[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
(4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 132915530
(6Z,10Z,14Z,18Z)-2,23-bis(hydroxymethyl)-6,10,15,19-tetramethyltetracosa-2,6,10,14,18,22-hexaene-1,24-diol
CID 25112523

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1C(C)=CC(=O)C2(CC=C(C)CCC=C(C)CCC=C(C)CO)OC12.
What is the InChIKey of [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?
The InChIKey is ULUIYCOUZXIMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5/c1-16(9-7-11-18(3)15-25)8-6-10-17(2)12-13-24-21(27)14-19(4)22(23(24)29-24)28-20(5)26/h8,11-12,14,22-23,25H,6-7,9-10,13,15H2,1-5H3.
What are the key properties of [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?
[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 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 [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 is sourced from PubChem (CID 163063931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).