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

C20H31NO5 — CID 46830367

IUPACmethyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate
SMILESCCCCC[C@@H](O)c1ccncc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C20H31NO5/c1-3-4-5-7-17(22)16-12-13-21-14-15(16)10-11-19(24)18(23)8-6-9-20(25)26-2/h10-14,17-19,22-24H,3-9H2,1-2H3/b11-10+/t17-,18+,19-/m1/s1
InChIKeyJUOOPYGRSFLTLL-RXGQBHOASA-N
MW365.47 g/mol
LogP2.77
Rot. Bonds12

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

methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate (PubChem CID 46830367) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate
PubChem CID46830367
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Namemethyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate
SMILESCCCCC[C@@H](O)c1ccncc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C20H31NO5/c1-3-4-5-7-17(22)16-12-13-21-14-15(16)10-11-19(24)18(23)8-6-9-20(25)26-2/h10-14,17-19,22-24H,3-9H2,1-2H3/b11-10+/t17-,18+,19-/m1/s1
InChIKeyJUOOPYGRSFLTLL-RXGQBHOASA-N
XLogP2.77
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate with MolForge

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Related Compounds

methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate
CID 134275761
methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate
CID 146890119
methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate
CID 66735812
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (E)-5,6-dihydroxy-8-[5-[(1R)-1-hydroxyhexyl]-1,2-dimethylimidazol-4-yl]oct-7-enoate
CID 153325155
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172
methyl (5R,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 95065529
methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate
CID 91221953
methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate
CID 129271961
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate?
The IUPAC name of methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate (CID 46830367) is methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate.
What is the SMILES notation for methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate?
The canonical SMILES for methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate is CCCCC[C@@H](O)c1ccncc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC.
What is the InChIKey of methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate?
The InChIKey is JUOOPYGRSFLTLL-RXGQBHOASA-N. The full InChI is InChI=1S/C20H31NO5/c1-3-4-5-7-17(22)16-12-13-21-14-15(16)10-11-19(24)18(23)8-6-9-20(25)26-2/h10-14,17-19,22-24H,3-9H2,1-2H3/b11-10+/t17-,18+,19-/m1/s1.
What are the key properties of methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate?
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate has a molecular weight of 365.47 g/mol, XLogP of 2.77, 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-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate is sourced from PubChem (CID 46830367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).