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

C19H30N2O5 — CID 134275761

IUPACmethyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate
SMILESCCCCC[C@@H](O)c1ncncc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C19H30N2O5/c1-3-4-5-7-17(24)19-14(12-20-13-21-19)10-11-16(23)15(22)8-6-9-18(25)26-2/h10-13,15-17,22-24H,3-9H2,1-2H3/b11-10+/t15-,16+,17+/m0/s1
InChIKeyMSLCKVKDUWEAJX-RYECOSQUSA-N
MW366.46 g/mol
LogP2.17
Rot. Bonds12

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

methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate (PubChem CID 134275761) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate
PubChem CID134275761
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Namemethyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate
SMILESCCCCC[C@@H](O)c1ncncc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C19H30N2O5/c1-3-4-5-7-17(24)19-14(12-20-13-21-19)10-11-16(23)15(22)8-6-9-18(25)26-2/h10-13,15-17,22-24H,3-9H2,1-2H3/b11-10+/t15-,16+,17+/m0/s1
InChIKeyMSLCKVKDUWEAJX-RYECOSQUSA-N
XLogP2.17
TPSA112.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate
CID 46830367
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 (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate
CID 142289123
methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate
CID 129271961
methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate
CID 11610350

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate?
The IUPAC name of methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate (CID 134275761) is methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate.
What is the SMILES notation for methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate?
The canonical SMILES for methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate is CCCCC[C@@H](O)c1ncncc1/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]pyrimidin-5-yl]oct-7-enoate?
The InChIKey is MSLCKVKDUWEAJX-RYECOSQUSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-3-4-5-7-17(24)19-14(12-20-13-21-19)10-11-16(23)15(22)8-6-9-18(25)26-2/h10-13,15-17,22-24H,3-9H2,1-2H3/b11-10+/t15-,16+,17+/m0/s1.
What are the key properties of methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate?
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate has a molecular weight of 366.46 g/mol, XLogP of 2.17, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate is sourced from PubChem (CID 134275761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).