[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate

C37H54O6 — CID 163005590

IUPAC[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)O[C@](C)(CC(=O)C=C(C)C)CC2
InChIInChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/t37-/m0/s1
InChIKeyWQODVCURNLADTH-QNGWXLTQSA-N
MW594.83 g/mol
LogP9.37
Rot. Bonds21

About [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate

[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate (PubChem CID 163005590) has the molecular formula C37H54O6 and a molecular weight of 594.83 g/mol. Its IUPAC name is [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate
PubChem CID163005590
Molecular FormulaC37H54O6
Molecular Weight594.83 g/mol
Exact Mass594.39
IUPAC Name[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)O[C@](C)(CC(=O)C=C(C)C)CC2
InChIInChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/t37-/m0/s1
InChIKeyWQODVCURNLADTH-QNGWXLTQSA-N
XLogP9.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.83
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate
CID 163047083
[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 177474240
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
[2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
CID 169491858
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 131801703
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290

Frequently Asked Questions

What is the IUPAC name of [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate?
The IUPAC name of [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate (CID 163005590) is [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate.
What is the SMILES notation for [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate?
The canonical SMILES for [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)O[C@](C)(CC(=O)C=C(C)C)CC2.
What is the InChIKey of [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate?
The InChIKey is WQODVCURNLADTH-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/t37-/m0/s1.
What are the key properties of [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate?
[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate has a molecular weight of 594.83 g/mol, XLogP of 9.37, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate is sourced from PubChem (CID 163005590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).