[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

C39H46O9 — CID 163018334

IUPAC[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
SMILESCC(=O)OC1CC(OC(C)=O)C2(C)C3C(OCC13C)C(OC(=O)C=Cc1ccccc1)C1(C)C3=C(C)C(c4ccoc4)CC3OCCC12
InChIInChI=1S/C39H46O9/c1-22-27(26-14-16-43-20-26)18-28-33(22)39(6)29(15-17-44-28)38(5)31(47-24(3)41)19-30(46-23(2)40)37(4)21-45-34(35(37)38)36(39)48-32(42)13-12-25-10-8-7-9-11-25/h7-14,16,20,27-31,34-36H,15,17-19,21H2,1-6H3
InChIKeyGDBUWPJEKCHISW-UHFFFAOYSA-N
MW658.79 g/mol
LogP6.43
Rot. Bonds6

About [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

[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 (PubChem CID 163018334) has the molecular formula C39H46O9 and a molecular weight of 658.79 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163018334
Molecular FormulaC39H46O9
Molecular Weight658.79 g/mol
Exact Mass658.31
IUPAC Name[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
SMILESCC(=O)OC1CC(OC(C)=O)C2(C)C3C(OCC13C)C(OC(=O)C=Cc1ccccc1)C1(C)C3=C(C)C(c4ccoc4)CC3OCCC12
InChIInChI=1S/C39H46O9/c1-22-27(26-14-16-43-20-26)18-28-33(22)39(6)29(15-17-44-28)38(5)31(47-24(3)41)19-30(46-23(2)40)37(4)21-45-34(35(37)38)36(39)48-32(42)13-12-25-10-8-7-9-11-25/h7-14,16,20,27-31,34-36H,15,17-19,21H2,1-6H3
InChIKeyGDBUWPJEKCHISW-UHFFFAOYSA-N
XLogP6.43
TPSA110.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-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 with MolForge

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Related Compounds

[(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
[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] (E)-3-phenylprop-2-enoate
CID 14164407
[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate
CID 101366557
[12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate
CID 163069508
[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
[(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] benzoate
CID 10507888
[(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
[(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,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,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,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4-acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-phenylprop-2-enoate
CID 163058234
[(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate
CID 162986124

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1CC(OC(C)=O)C2(C)C3C(OCC13C)C(OC(=O)C=Cc1ccccc1)C1(C)C3=C(C)C(c4ccoc4)CC3OCCC12.
What is the InChIKey of [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?
The InChIKey is GDBUWPJEKCHISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O9/c1-22-27(26-14-16-43-20-26)18-28-33(22)39(6)29(15-17-44-28)38(5)31(47-24(3)41)19-30(46-23(2)40)37(4)21-45-34(35(37)38)36(39)48-32(42)13-12-25-10-8-7-9-11-25/h7-14,16,20,27-31,34-36H,15,17-19,21H2,1-6H3.
What are the key properties of [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?
[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 has a molecular weight of 658.79 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163018334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).