methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate

C27H38O6 — CID 158400904

IUPACmethyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate
SMILESCCCCCCC/C=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/CC(=O)OC)oc1=O
InChIInChI=1S/C27H38O6/c1-5-6-7-8-9-10-11-13-17-21(3)26(30)25-22(28)19-23(33-27(25)31)20(2)16-14-12-15-18-24(29)32-4/h11-13,15,17,19-20,28H,5-10,14,16,18H2,1-4H3/b13-11+,15-12+,21-17+
InChIKeyPFKAWUYGIKANSM-XMFZQJPUSA-N
MW458.60 g/mol
LogP6.39
Rot. Bonds15

About methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate

methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate (PubChem CID 158400904) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate
PubChem CID158400904
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Namemethyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate
SMILESCCCCCCC/C=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/CC(=O)OC)oc1=O
InChIInChI=1S/C27H38O6/c1-5-6-7-8-9-10-11-13-17-21(3)26(30)25-22(28)19-23(33-27(25)31)20(2)16-14-12-15-18-24(29)32-4/h11-13,15,17,19-20,28H,5-10,14,16,18H2,1-4H3/b13-11+,15-12+,21-17+
InChIKeyPFKAWUYGIKANSM-XMFZQJPUSA-N
XLogP6.39
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Leptomycin B
CID 6917907
Callystatin A
CID 5471086
(2E,10E,12E,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid
CID 5384875
4-Hydroxy-3-nonanoyl-6-octyl-pyran-2-one
CID 54737457
3-Decanoyl-4-hydroxy-6-nonyl-pyran-2-one
CID 54736658
6-Heptyl-4-hydroxy-3-octanoyl-pyran-2-one
CID 54678949
''Leptostatin 2'' 6-(3-Ethyl-14-hydroxy-5,11,13,15-pentamethyl-12-oxo-heptad eca-1,3,7,9-tetraenyl)-5-methyl-5,6-dihydro-pyran-2-one
CID 11598010
(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
CID 11634200
'Leptostatin 3' 6-(3-Ethyl-14-hydroxy-5,11,13,15-pentamethyl-12-oxo-heptad eca-1,3,7,9-tetraenyl)-5-methyl-5,6-dihydro-pyran-2-one
CID 11655781
(2R,3S)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
CID 11670014
(5S,6R,7S,9R,15R)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
CID 73265316
3-Dodecanoyl-4-hydroxy-6-undecylpyran-2-one
CID 54738266

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate?
The IUPAC name of methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate (CID 158400904) is methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate.
What is the SMILES notation for methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate?
The canonical SMILES for methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate is CCCCCCC/C=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/CC(=O)OC)oc1=O.
What is the InChIKey of methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate?
The InChIKey is PFKAWUYGIKANSM-XMFZQJPUSA-N. The full InChI is InChI=1S/C27H38O6/c1-5-6-7-8-9-10-11-13-17-21(3)26(30)25-22(28)19-23(33-27(25)31)20(2)16-14-12-15-18-24(29)32-4/h11-13,15,17,19-20,28H,5-10,14,16,18H2,1-4H3/b13-11+,15-12+,21-17+.
What are the key properties of methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate?
methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate has a molecular weight of 458.60 g/mol, XLogP of 6.39, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate is sourced from PubChem (CID 158400904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).