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

C37H58O6 — CID 163047083

IUPAC[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)O[C@](C)(CC(=O)C=C(C)C)CC2
InChIInChI=1S/C37H58O6/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/h24-25,27H,6-23,26,28H2,1-5H3/t37-/m0/s1
InChIKeyGGXBOOLRGQUWIV-QNGWXLTQSA-N
MW598.87 g/mol
LogP9.82
Rot. Bonds23

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

[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate (PubChem CID 163047083) has the molecular formula C37H58O6 and a molecular weight of 598.87 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 octadecanoate.

Molecular Properties

Compound Name[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate
PubChem CID163047083
Molecular FormulaC37H58O6
Molecular Weight598.87 g/mol
Exact Mass598.42
IUPAC Name[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)O[C@](C)(CC(=O)C=C(C)C)CC2
InChIInChI=1S/C37H58O6/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/h24-25,27H,6-23,26,28H2,1-5H3/t37-/m0/s1
InChIKeyGGXBOOLRGQUWIV-QNGWXLTQSA-N
XLogP9.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 59.82
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': '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 octadeca-9,12-dienoate
CID 163005590
[5-hydroxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate
CID 150966247
[2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
CID 169491858
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
CID 177405944
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
(1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate
CID 118726463
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate
CID 91708974
[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl decanoate
CID 149251651
4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid
CID 14545006
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092

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 octadecanoate?
The IUPAC name of [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate (CID 163047083) is [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate.
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 octadecanoate?
The canonical SMILES for [(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=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 octadecanoate?
The InChIKey is GGXBOOLRGQUWIV-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H58O6/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/h24-25,27H,6-23,26,28H2,1-5H3/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 octadecanoate?
[(2S)-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadecanoate has a molecular weight of 598.87 g/mol, XLogP of 9.82, 23 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 octadecanoate is sourced from PubChem (CID 163047083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).