methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate

C24H40O6 — CID 134931268

IUPACmethyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate
SMILESCOC(=O)/C=C/[C@@](C)(/C=C/[C@H](OC)/C(C)=C/CC[C@H](C)[C@@H](C)O)OC1CCCCO1
InChIInChI=1S/C24H40O6/c1-18(20(3)25)10-9-11-19(2)21(27-5)13-15-24(4,16-14-22(26)28-6)30-23-12-7-8-17-29-23/h11,13-16,18,20-21,23,25H,7-10,12,17H2,1-6H3/b15-13+,16-14+,19-11+/t18-,20+,21-,23?,24+/m0/s1
InChIKeyAQKMPAHAYYEREX-FRQUMTMGSA-N
MW424.58 g/mol
LogP4.33
Rot. Bonds12

About methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate

methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate (PubChem CID 134931268) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate.

Molecular Properties

Compound Namemethyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate
PubChem CID134931268
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Namemethyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate
SMILESCOC(=O)/C=C/[C@@](C)(/C=C/[C@H](OC)/C(C)=C/CC[C@H](C)[C@@H](C)O)OC1CCCCO1
InChIInChI=1S/C24H40O6/c1-18(20(3)25)10-9-11-19(2)21(27-5)13-15-24(4,16-14-22(26)28-6)30-23-12-7-8-17-29-23/h11,13-16,18,20-21,23,25H,7-10,12,17H2,1-6H3/b15-13+,16-14+,19-11+/t18-,20+,21-,23?,24+/m0/s1
InChIKeyAQKMPAHAYYEREX-FRQUMTMGSA-N
XLogP4.33
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate with MolForge

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Related Compounds

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Citrusoside A
CID 50901156
(2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid
CID 118708429
(2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid
CID 118708459
(1R,4R,7S,11E,15R,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one
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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate?
The IUPAC name of methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate (CID 134931268) is methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate.
What is the SMILES notation for methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate?
The canonical SMILES for methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate is COC(=O)/C=C/[C@@](C)(/C=C/[C@H](OC)/C(C)=C/CC[C@H](C)[C@@H](C)O)OC1CCCCO1.
What is the InChIKey of methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate?
The InChIKey is AQKMPAHAYYEREX-FRQUMTMGSA-N. The full InChI is InChI=1S/C24H40O6/c1-18(20(3)25)10-9-11-19(2)21(27-5)13-15-24(4,16-14-22(26)28-6)30-23-12-7-8-17-29-23/h11,13-16,18,20-21,23,25H,7-10,12,17H2,1-6H3/b15-13+,16-14+,19-11+/t18-,20+,21-,23?,24+/m0/s1.
What are the key properties of methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate?
methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate has a molecular weight of 424.58 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate is sourced from PubChem (CID 134931268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).