[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate

C31H50O4 — CID 15024570

IUPAC[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1C=CC(=O)[C@@H](C2CCCC=C2C)O1
InChIInChI=1S/C31H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30(33)34-25-27-23-24-29(32)31(35-27)28-21-19-18-20-26(28)2/h10-11,20,23-24,27-28,31H,3-9,12-19,21-22,25H2,1-2H3/b11-10-/t27-,28?,31+/m0/s1
InChIKeyBWMNGJYZFMIDLX-MFDMDKGPSA-N
MW486.74 g/mol
LogP8.21
Rot. Bonds18

About [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate

[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate (PubChem CID 15024570) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate
PubChem CID15024570
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Name[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1C=CC(=O)[C@@H](C2CCCC=C2C)O1
InChIInChI=1S/C31H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30(33)34-25-27-23-24-29(32)31(35-27)28-21-19-18-20-26(28)2/h10-11,20,23-24,27-28,31H,3-9,12-19,21-22,25H2,1-2H3/b11-10-/t27-,28?,31+/m0/s1
InChIKeyBWMNGJYZFMIDLX-MFDMDKGPSA-N
XLogP8.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (Z)-octadec-9-enoate?
The IUPAC name of [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate (CID 15024570) is [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=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 (Z)-octadec-9-enoate?
The InChIKey is BWMNGJYZFMIDLX-MFDMDKGPSA-N. The full InChI is InChI=1S/C31H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30(33)34-25-27-23-24-29(32)31(35-27)28-21-19-18-20-26(28)2/h10-11,20,23-24,27-28,31H,3-9,12-19,21-22,25H2,1-2H3/b11-10-/t27-,28?,31+/m0/s1.
What are the key properties of [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate?
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 486.74 g/mol, XLogP of 8.21, 18 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 (Z)-octadec-9-enoate is sourced from PubChem (CID 15024570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).