methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate

C15H26O5 — CID 15512036

IUPACmethyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate
SMILESC=C(C)[C@@H](CC(OC)OC)C[C@H](O)/C(C)=C/C(=O)OC
InChIInChI=1S/C15H26O5/c1-10(2)12(9-15(19-5)20-6)8-13(16)11(3)7-14(17)18-4/h7,12-13,15-16H,1,8-9H2,2-6H3/b11-7+/t12-,13+/m1/s1
InChIKeyAQDNFRFYABOLJO-OXJBHRBVSA-N
MW286.37 g/mol
LogP2.06
Rot. Bonds9

About methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate

methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate (PubChem CID 15512036) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate
PubChem CID15512036
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namemethyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate
SMILESC=C(C)[C@@H](CC(OC)OC)C[C@H](O)/C(C)=C/C(=O)OC
InChIInChI=1S/C15H26O5/c1-10(2)12(9-15(19-5)20-6)8-13(16)11(3)7-14(17)18-4/h7,12-13,15-16H,1,8-9H2,2-6H3/b11-7+/t12-,13+/m1/s1
InChIKeyAQDNFRFYABOLJO-OXJBHRBVSA-N
XLogP2.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1E,3S,4R,7E,10E,12R)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 44481241
[(1E,3S,4R,7E,10Z,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 46882736
[(2S)-3-[(1R,5S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate
CID 163106708
[(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 163187119
[3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate
CID 6479923
[(1E,3S,4R,7E,10Z,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 71508783
[(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 71508788
2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate
CID 134864093
[(4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 172020920
[(3S,4R,7E,10Z,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 172020947
[(4S,7E,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 172020950
[(3S,4R,7E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 172020995

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate?
The IUPAC name of methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate (CID 15512036) is methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate.
What is the SMILES notation for methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate?
The canonical SMILES for methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate is C=C(C)[C@@H](CC(OC)OC)C[C@H](O)/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate?
The InChIKey is AQDNFRFYABOLJO-OXJBHRBVSA-N. The full InChI is InChI=1S/C15H26O5/c1-10(2)12(9-15(19-5)20-6)8-13(16)11(3)7-14(17)18-4/h7,12-13,15-16H,1,8-9H2,2-6H3/b11-7+/t12-,13+/m1/s1.
What are the key properties of methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate?
methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate has a molecular weight of 286.37 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate is sourced from PubChem (CID 15512036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).