4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid

C58H76O13 — CID 173107069

IUPAC4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid
SMILESCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)CCC(=O)Oc3c(C)c(C)c4c(c3C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O4)c(OC)c2)ccc1OC(=O)CCC(=O)O
InChIInChI=1S/C58H76O13/c1-37(2)14-11-15-38(3)16-12-17-39(4)18-13-32-58(8)33-31-47-42(7)56(40(5)41(6)57(47)71-58)70-55(65)30-29-54(64)69-49-26-22-44(35-51(49)67-10)20-24-46(60)36-45(59)23-19-43-21-25-48(50(34-43)66-9)68-53(63)28-27-52(61)62/h19-26,34-35,37-39H,11-18,27-33,36H2,1-10H3,(H,61,62)/t38-,39-,58-/m1/s1
InChIKeyJNRIZTIYUQQSNR-UPQSHHADSA-N
MW981.23 g/mol
LogP12.47
Rot. Bonds29

About 4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid

4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid (PubChem CID 173107069) has the molecular formula C58H76O13 and a molecular weight of 981.23 g/mol. Its IUPAC name is 4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid
PubChem CID173107069
Molecular FormulaC58H76O13
Molecular Weight981.23 g/mol
Exact Mass980.53
IUPAC Name4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid
SMILESCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)CCC(=O)Oc3c(C)c(C)c4c(c3C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O4)c(OC)c2)ccc1OC(=O)CCC(=O)O
InChIInChI=1S/C58H76O13/c1-37(2)14-11-15-38(3)16-12-17-39(4)18-13-32-58(8)33-31-47-42(7)56(40(5)41(6)57(47)71-58)70-55(65)30-29-54(64)69-49-26-22-44(35-51(49)67-10)20-24-46(60)36-45(59)23-19-43-21-25-48(50(34-43)66-9)68-53(63)28-27-52(61)62/h19-26,34-35,37-39H,11-18,27-33,36H2,1-10H3,(H,61,62)/t38-,39-,58-/m1/s1
InChIKeyJNRIZTIYUQQSNR-UPQSHHADSA-N
XLogP12.47
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.23
LogP ≤ 512.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid (CID 173107069) is 4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid is COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)CCC(=O)Oc3c(C)c(C)c4c(c3C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O4)c(OC)c2)ccc1OC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid?
The InChIKey is JNRIZTIYUQQSNR-UPQSHHADSA-N. The full InChI is InChI=1S/C58H76O13/c1-37(2)14-11-15-38(3)16-12-17-39(4)18-13-32-58(8)33-31-47-42(7)56(40(5)41(6)57(47)71-58)70-55(65)30-29-54(64)69-49-26-22-44(35-51(49)67-10)20-24-46(60)36-45(59)23-19-43-21-25-48(50(34-43)66-9)68-53(63)28-27-52(61)62/h19-26,34-35,37-39H,11-18,27-33,36H2,1-10H3,(H,61,62)/t38-,39-,58-/m1/s1.
What are the key properties of 4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid?
4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid has a molecular weight of 981.23 g/mol, XLogP of 12.47, 29 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-[7-[3-methoxy-4-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 173107069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).