1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate

C59H52O12 — CID 159169559

IUPAC1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@H](C)CC(=O)OCC3c4ccccc4-c4ccccc43)c(OC)c2)ccc1OC(=O)[C@H](C)CC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C59H52O12/c1-36(29-56(62)68-34-50-46-17-9-5-13-42(46)43-14-6-10-18-47(43)50)58(64)70-52-27-23-38(31-54(52)66-3)21-25-40(60)33-41(61)26-22-39-24-28-53(55(32-39)67-4)71-59(65)37(2)30-57(63)69-35-51-48-19-11-7-15-44(48)45-16-8-12-20-49(45)51/h5-28,31-32,36-37,50-51H,29-30,33-35H2,1-4H3/b25-21+,26-22+/t36-,37-/m1/s1
InChIKeyKLMVFQVBUXGNFJ-GPFBMVGSSA-N
MW953.05 g/mol
LogP10.53
Rot. Bonds20

About 1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate

1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate (PubChem CID 159169559) has the molecular formula C59H52O12 and a molecular weight of 953.05 g/mol. Its IUPAC name is 1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate
PubChem CID159169559
Molecular FormulaC59H52O12
Molecular Weight953.05 g/mol
Exact Mass952.35
IUPAC Name1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@H](C)CC(=O)OCC3c4ccccc4-c4ccccc43)c(OC)c2)ccc1OC(=O)[C@H](C)CC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C59H52O12/c1-36(29-56(62)68-34-50-46-17-9-5-13-42(46)43-14-6-10-18-47(43)50)58(64)70-52-27-23-38(31-54(52)66-3)21-25-40(60)33-41(61)26-22-39-24-28-53(55(32-39)67-4)71-59(65)37(2)30-57(63)69-35-51-48-19-11-7-15-44(48)45-16-8-12-20-49(45)51/h5-28,31-32,36-37,50-51H,29-30,33-35H2,1-4H3/b25-21+,26-22+/t36-,37-/m1/s1
InChIKeyKLMVFQVBUXGNFJ-GPFBMVGSSA-N
XLogP10.53
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.05
LogP ≤ 510.53
H-Bond Donors ≤ 50
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 1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate with MolForge

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Related Compounds

[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate
CID 159608553
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
[4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate
CID 134452184
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-methylbutanoate
CID 25111343
3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate
CID 134452434
[4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate
CID 134450005
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
[4-[(1E,6E)-7-[4-[(2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-2-(3-amino-3-oxopropyl)-5,5-dichloro-4-oxopentanoate
CID 146983285
9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 22877917
9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470404
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
CID 58284179

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate?
The IUPAC name of 1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate (CID 159169559) is 1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate.
What is the SMILES notation for 1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate?
The canonical SMILES for 1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@H](C)CC(=O)OCC3c4ccccc4-c4ccccc43)c(OC)c2)ccc1OC(=O)[C@H](C)CC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate?
The InChIKey is KLMVFQVBUXGNFJ-GPFBMVGSSA-N. The full InChI is InChI=1S/C59H52O12/c1-36(29-56(62)68-34-50-46-17-9-5-13-42(46)43-14-6-10-18-47(43)50)58(64)70-52-27-23-38(31-54(52)66-3)21-25-40(60)33-41(61)26-22-39-24-28-53(55(32-39)67-4)71-59(65)37(2)30-57(63)69-35-51-48-19-11-7-15-44(48)45-16-8-12-20-49(45)51/h5-28,31-32,36-37,50-51H,29-30,33-35H2,1-4H3/b25-21+,26-22+/t36-,37-/m1/s1.
What are the key properties of 1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate?
1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate has a molecular weight of 953.05 g/mol, XLogP of 10.53, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate is sourced from PubChem (CID 159169559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).