[17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate

C35H44O11 — CID 163108151

IUPAC[17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C2OCC3(C)C(OC(C)=O)CC(OC(C)=O)C(C)(C23)C2CC(=O)OC3CC(C4=CCOC4=O)C(C)=C3C12C
InChIInChI=1S/C35H44O11/c1-9-16(2)31(39)46-30-28-29-33(6,15-42-28)24(43-18(4)36)14-25(44-19(5)37)34(29,7)23-13-26(38)45-22-12-21(20-10-11-41-32(20)40)17(3)27(22)35(23,30)8/h9-10,21-25,28-30H,11-15H2,1-8H3
InChIKeyDDDFSJZHEFWQTQ-UHFFFAOYSA-N
MW640.73 g/mol
LogP3.93
Rot. Bonds5

About [17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate

[17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate (PubChem CID 163108151) has the molecular formula C35H44O11 and a molecular weight of 640.73 g/mol. Its IUPAC name is [17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
PubChem CID163108151
Molecular FormulaC35H44O11
Molecular Weight640.73 g/mol
Exact Mass640.29
IUPAC Name[17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C2OCC3(C)C(OC(C)=O)CC(OC(C)=O)C(C)(C23)C2CC(=O)OC3CC(C4=CCOC4=O)C(C)=C3C12C
InChIInChI=1S/C35H44O11/c1-9-16(2)31(39)46-30-28-29-33(6,15-42-28)24(43-18(4)36)14-25(44-19(5)37)34(29,7)23-13-26(38)45-22-12-21(20-10-11-41-32(20)40)17(3)27(22)35(23,30)8/h9-10,21-25,28-30H,11-15H2,1-8H3
InChIKeyDDDFSJZHEFWQTQ-UHFFFAOYSA-N
XLogP3.93
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

[17-acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-(2-methylbut-2-enoyloxy)-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] benzoate
CID 72960013
[(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
CID 162904095
[(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate
CID 50987564
[14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
CID 162853682
[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
CID 171319582
[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-4-ethoxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
CID 56950633
[(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate
CID 162858727
[(1R,2S,4R,6R,9R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
CID 162911150
[(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate
CID 163195533
[17,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 3-phenylprop-2-enoate
CID 163018334
[(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate
CID 11513101
[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate
CID 23257139

Frequently Asked Questions

What is the IUPAC name of [17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate?
The IUPAC name of [17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate (CID 163108151) is [17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate?
The canonical SMILES for [17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C2OCC3(C)C(OC(C)=O)CC(OC(C)=O)C(C)(C23)C2CC(=O)OC3CC(C4=CCOC4=O)C(C)=C3C12C.
What is the InChIKey of [17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate?
The InChIKey is DDDFSJZHEFWQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O11/c1-9-16(2)31(39)46-30-28-29-33(6,15-42-28)24(43-18(4)36)14-25(44-19(5)37)34(29,7)23-13-26(38)45-22-12-21(20-10-11-41-32(20)40)17(3)27(22)35(23,30)8/h9-10,21-25,28-30H,11-15H2,1-8H3.
What are the key properties of [17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate?
[17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate has a molecular weight of 640.73 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163108151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).