1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate

C87H124O14 — CID 16727531

IUPAC1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(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)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C87H124O14/c1-56(2)25-19-27-58(5)29-21-31-60(7)33-23-49-86(15)51-47-72-66(13)82(62(9)64(11)84(72)100-86)98-80(92)45-43-78(90)96-74-41-37-68(53-76(74)94-17)35-39-70(88)55-71(89)40-36-69-38-42-75(77(54-69)95-18)97-79(91)44-46-81(93)99-83-63(10)65(12)85-73(67(83)14)48-52-87(16,101-85)50-24-34-61(8)32-22-30-59(6)28-20-26-57(3)4/h35-42,53-54,56-61H,19-34,43-52,55H2,1-18H3/b39-35+,40-36+/t58-,59-,60-,61-,86-,87-/m1/s1
InChIKeySRKKSWHQJAPJLQ-IHAKOLFPSA-N
MW1393.93 g/mol
LogP21.44
Rot. Bonds42

About 1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate

1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate (PubChem CID 16727531) has the molecular formula C87H124O14 and a molecular weight of 1393.93 g/mol. Its IUPAC name is 1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate.

Molecular Properties

Compound Name1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
PubChem CID16727531
Molecular FormulaC87H124O14
Molecular Weight1393.93 g/mol
Exact Mass1392.90
IUPAC Name1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(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)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C87H124O14/c1-56(2)25-19-27-58(5)29-21-31-60(7)33-23-49-86(15)51-47-72-66(13)82(62(9)64(11)84(72)100-86)98-80(92)45-43-78(90)96-74-41-37-68(53-76(74)94-17)35-39-70(88)55-71(89)40-36-69-38-42-75(77(54-69)95-18)97-79(91)44-46-81(93)99-83-63(10)65(12)85-73(67(83)14)48-52-87(16,101-85)50-24-34-61(8)32-22-30-59(6)28-20-26-57(3)4/h35-42,53-54,56-61H,19-34,43-52,55H2,1-18H3/b39-35+,40-36+/t58-,59-,60-,61-,86-,87-/m1/s1
InChIKeySRKKSWHQJAPJLQ-IHAKOLFPSA-N
XLogP21.44
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.93
LogP ≤ 521.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate with MolForge

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Related Compounds

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
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate
CID 71715415
1-O-(2-methoxyethyl) 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 131976891
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
[(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11376297
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate
CID 145081796
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate
CID 175621198
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(2-methoxyethyldisulfanyl)butanoate
CID 58608035
1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate
CID 87642232
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[2-hydroxyethyl-[3-[2-hydroxyethyl-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate
CID 102372750

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate?
The IUPAC name of 1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate (CID 16727531) is 1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate.
What is the SMILES notation for 1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate?
The canonical SMILES for 1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(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)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of 1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate?
The InChIKey is SRKKSWHQJAPJLQ-IHAKOLFPSA-N. The full InChI is InChI=1S/C87H124O14/c1-56(2)25-19-27-58(5)29-21-31-60(7)33-23-49-86(15)51-47-72-66(13)82(62(9)64(11)84(72)100-86)98-80(92)45-43-78(90)96-74-41-37-68(53-76(74)94-17)35-39-70(88)55-71(89)40-36-69-38-42-75(77(54-69)95-18)97-79(91)44-46-81(93)99-83-63(10)65(12)85-73(67(83)14)48-52-87(16,101-85)50-24-34-61(8)32-22-30-59(6)28-20-26-57(3)4/h35-42,53-54,56-61H,19-34,43-52,55H2,1-18H3/b39-35+,40-36+/t58-,59-,60-,61-,86-,87-/m1/s1.
What are the key properties of 1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate?
1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate has a molecular weight of 1393.93 g/mol, XLogP of 21.44, 42 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-methoxy-4-[(1E,6E)-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]phenyl] 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate is sourced from PubChem (CID 16727531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).