benzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium

C23H30O5Y-2 — CID 59263594

IUPACbenzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium
SMILES[CH2-][C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCC(=O)OC.[Y].[c-]1ccccc1
InChIInChI=1S/C17H25O5.C6H5.Y/c1-14(18)16(20)12-8-6-4-3-5-7-10-15(19)11-9-13-17(21)22-2;1-2-4-6-5-3-1;/h3-8,10,12,14-16,18-20H,1,9,11,13H2,2H3;1-5H;/q2*-1;/b5-3-,6-4+,10-7+,12-8+;;/t14-,15-,16-;;/m1../s1
InChIKeyWPNLRXUDGDMDFT-XCXQLZLXSA-N
MW475.39 g/mol
LogP2.96
Rot. Bonds10

About benzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium

benzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium (PubChem CID 59263594) has the molecular formula C23H30O5Y-2 and a molecular weight of 475.39 g/mol. Its IUPAC name is benzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium.

Molecular Properties

Compound Namebenzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium
PubChem CID59263594
Molecular FormulaC23H30O5Y-2
Molecular Weight475.39 g/mol
Exact Mass475.12
IUPAC Namebenzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium
SMILES[CH2-][C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCC(=O)OC.[Y].[c-]1ccccc1
InChIInChI=1S/C17H25O5.C6H5.Y/c1-14(18)16(20)12-8-6-4-3-5-7-10-15(19)11-9-13-17(21)22-2;1-2-4-6-5-3-1;/h3-8,10,12,14-16,18-20H,1,9,11,13H2,2H3;1-5H;/q2*-1;/b5-3-,6-4+,10-7+,12-8+;;/t14-,15-,16-;;/m1../s1
InChIKeyWPNLRXUDGDMDFT-XCXQLZLXSA-N
XLogP2.96
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (6Z,8E)-5-hydroxy-10-oxodeca-6,8-dienoate
CID 88682053
methyl (5R,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 95065529
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172
methyl 5,10-dihydroxydeca-6,8-dienoate
CID 86109442
methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate
CID 14185837
methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate
CID 10134397
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
CID 88553719
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922

Frequently Asked Questions

What is the IUPAC name of benzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium?
The IUPAC name of benzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium (CID 59263594) is benzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium.
What is the SMILES notation for benzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium?
The canonical SMILES for benzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium is [CH2-][C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCC(=O)OC.[Y].[c-]1ccccc1.
What is the InChIKey of benzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium?
The InChIKey is WPNLRXUDGDMDFT-XCXQLZLXSA-N. The full InChI is InChI=1S/C17H25O5.C6H5.Y/c1-14(18)16(20)12-8-6-4-3-5-7-10-15(19)11-9-13-17(21)22-2;1-2-4-6-5-3-1;/h3-8,10,12,14-16,18-20H,1,9,11,13H2,2H3;1-5H;/q2*-1;/b5-3-,6-4+,10-7+,12-8+;;/t14-,15-,16-;;/m1../s1.
What are the key properties of benzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium?
benzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium has a molecular weight of 475.39 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methyl (5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyhexadeca-6,8,10,12-tetraenoate;yttrium is sourced from PubChem (CID 59263594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).