methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate

C24H33NO5 — CID 146890119

IUPACmethyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate
SMILESCCCCCC(O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)cnc2ccccc12
InChIInChI=1S/C24H33NO5/c1-3-4-5-11-22(28)24-17(16-25-19-10-7-6-9-18(19)24)14-15-21(27)20(26)12-8-13-23(29)30-2/h6-7,9-10,14-16,20-22,26-28H,3-5,8,11-13H2,1-2H3/b15-14+/t20-,21+,22?/m0/s1
InChIKeySZAQNOIUOVYBAT-QBOAFYBBSA-N
MW415.53 g/mol
LogP3.93
Rot. Bonds12

About methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate

methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate (PubChem CID 146890119) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate
PubChem CID146890119
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Namemethyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate
SMILESCCCCCC(O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)cnc2ccccc12
InChIInChI=1S/C24H33NO5/c1-3-4-5-11-22(28)24-17(16-25-19-10-7-6-9-18(19)24)14-15-21(27)20(26)12-8-13-23(29)30-2/h6-7,9-10,14-16,20-22,26-28H,3-5,8,11-13H2,1-2H3/b15-14+/t20-,21+,22?/m0/s1
InChIKeySZAQNOIUOVYBAT-QBOAFYBBSA-N
XLogP3.93
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate?
The IUPAC name of methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate (CID 146890119) is methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate.
What is the SMILES notation for methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate?
The canonical SMILES for methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate is CCCCCC(O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)cnc2ccccc12.
What is the InChIKey of methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate?
The InChIKey is SZAQNOIUOVYBAT-QBOAFYBBSA-N. The full InChI is InChI=1S/C24H33NO5/c1-3-4-5-11-22(28)24-17(16-25-19-10-7-6-9-18(19)24)14-15-21(27)20(26)12-8-13-23(29)30-2/h6-7,9-10,14-16,20-22,26-28H,3-5,8,11-13H2,1-2H3/b15-14+/t20-,21+,22?/m0/s1.
What are the key properties of methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate?
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate has a molecular weight of 415.53 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate is sourced from PubChem (CID 146890119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).