[6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate

C28H38O8 — CID 142611288

IUPAC[6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate
SMILESCCCC(=O)OCCCC(C)C(=O)Oc1c(C/C=C(\C)CCC(C)=O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C28H38O8/c1-7-9-23(30)34-15-8-10-18(3)27(31)36-26-21(14-12-17(2)11-13-19(4)29)25(33-6)20(5)22-16-35-28(32)24(22)26/h12,18H,7-11,13-16H2,1-6H3/b17-12+
InChIKeyYSXVPPJMRDJCBN-SFQUDFHCSA-N
MW502.60 g/mol
LogP5.20
Rot. Bonds14

About [6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate

[6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate (PubChem CID 142611288) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is [6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate.

Molecular Properties

Compound Name[6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate
PubChem CID142611288
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name[6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate
SMILESCCCC(=O)OCCCC(C)C(=O)Oc1c(C/C=C(\C)CCC(C)=O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C28H38O8/c1-7-9-23(30)34-15-8-10-18(3)27(31)36-26-21(14-12-17(2)11-13-19(4)29)25(33-6)20(5)22-16-35-28(32)24(22)26/h12,18H,7-11,13-16H2,1-6H3/b17-12+
InChIKeyYSXVPPJMRDJCBN-SFQUDFHCSA-N
XLogP5.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate with MolForge

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Related Compounds

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 10-O-[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 2,9-dimethyldecanedioate
CID 155653115
[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate
CID 167063174
3-methylbutyl 6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 54572295
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
(3-hexadecanoyloxy-2-hydroxypropyl) hexadecanoate;[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 5-methyl-7-oxooctanoate
CID 163521220
2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 142962335
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67854300
propyl 6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54020933
(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate
CID 54003499
4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxy]-4-oxobutyl] butanedioate
CID 155653170

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate?
The IUPAC name of [6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate (CID 142611288) is [6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate.
What is the SMILES notation for [6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate?
The canonical SMILES for [6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate is CCCC(=O)OCCCC(C)C(=O)Oc1c(C/C=C(\C)CCC(C)=O)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of [6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate?
The InChIKey is YSXVPPJMRDJCBN-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H38O8/c1-7-9-23(30)34-15-8-10-18(3)27(31)36-26-21(14-12-17(2)11-13-19(4)29)25(33-6)20(5)22-16-35-28(32)24(22)26/h12,18H,7-11,13-16H2,1-6H3/b17-12+.
What are the key properties of [6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate?
[6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate has a molecular weight of 502.60 g/mol, XLogP of 5.20, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-7-methyl-5-[(E)-3-methyl-6-oxohept-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 5-butanoyloxy-2-methylpentanoate is sourced from PubChem (CID 142611288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).