[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C35H48O4 — CID 15024571

IUPAC[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H]1C=CC(=O)[C@@H](C2CCCC=C2C)O1
InChIInChI=1S/C35H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(37)38-29-31-27-28-33(36)35(39-31)32-25-23-22-24-30(32)2/h4-5,7-8,10-11,13-14,16-17,19-20,24,27-28,31-32,35H,3,6,9,12,15,18,21-23,25-26,29H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t31-,32?,35+/m0/s1
InChIKeyMLPLSCQIZSHDMA-AWQJIOOISA-N
MW532.77 g/mol
LogP8.65
Rot. Bonds17

About [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 15024571) has the molecular formula C35H48O4 and a molecular weight of 532.77 g/mol. Its IUPAC name is [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID15024571
Molecular FormulaC35H48O4
Molecular Weight532.77 g/mol
Exact Mass532.36
IUPAC Name[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H]1C=CC(=O)[C@@H](C2CCCC=C2C)O1
InChIInChI=1S/C35H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(37)38-29-31-27-28-33(36)35(39-31)32-25-23-22-24-30(32)2/h4-5,7-8,10-11,13-14,16-17,19-20,24,27-28,31-32,35H,3,6,9,12,15,18,21-23,25-26,29H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t31-,32?,35+/m0/s1
InChIKeyMLPLSCQIZSHDMA-AWQJIOOISA-N
XLogP8.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 15024571) is [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H]1C=CC(=O)[C@@H](C2CCCC=C2C)O1.
What is the InChIKey of [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is MLPLSCQIZSHDMA-AWQJIOOISA-N. The full InChI is InChI=1S/C35H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(37)38-29-31-27-28-33(36)35(39-31)32-25-23-22-24-30(32)2/h4-5,7-8,10-11,13-14,16-17,19-20,24,27-28,31-32,35H,3,6,9,12,15,18,21-23,25-26,29H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t31-,32?,35+/m0/s1.
What are the key properties of [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 532.77 g/mol, XLogP of 8.65, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 15024571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).