(13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate

C38H40O8 — CID 162912355

IUPAC(13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate
SMILESC=C1C(OC(=O)C=Cc2ccccc2)CCC2(C)C(=O)C(OC(C)=O)C3=C(C)C(=O)CC4(OC(c5ccccc5)OC4C12)C3(C)C
InChIInChI=1S/C38H40O8/c1-22-27(40)21-38-34(45-35(46-38)26-15-11-8-12-16-26)31-23(2)28(44-29(41)18-17-25-13-9-7-10-14-25)19-20-37(31,6)33(42)32(43-24(3)39)30(22)36(38,4)5/h7-18,28,31-32,34-35H,2,19-21H2,1,3-6H3
InChIKeyJOBXTDRMHMODRA-UHFFFAOYSA-N
MW624.73 g/mol
LogP6.27
Rot. Bonds5

About (13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate

(13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate (PubChem CID 162912355) has the molecular formula C38H40O8 and a molecular weight of 624.73 g/mol. Its IUPAC name is (13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate
PubChem CID162912355
Molecular FormulaC38H40O8
Molecular Weight624.73 g/mol
Exact Mass624.27
IUPAC Name(13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate
SMILESC=C1C(OC(=O)C=Cc2ccccc2)CCC2(C)C(=O)C(OC(C)=O)C3=C(C)C(=O)CC4(OC(c5ccccc5)OC4C12)C3(C)C
InChIInChI=1S/C38H40O8/c1-22-27(40)21-38-34(45-35(46-38)26-15-11-8-12-16-26)31-23(2)28(44-29(41)18-17-25-13-9-7-10-14-25)19-20-37(31,6)33(42)32(43-24(3)39)30(22)36(38,4)5/h7-18,28,31-32,34-35H,2,19-21H2,1,3-6H3
InChIKeyJOBXTDRMHMODRA-UHFFFAOYSA-N
XLogP6.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 10875969
[(1S,2S,3R,5S,8R,9R,10R)-10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate
CID 163096930
(10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 78384679
(10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 163002649
[(1S,2R,3S,5S,8S,9R,10R)-2-acetyloxy-9,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 162976157
[(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate
CID 44566208
[(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate
CID 163035600
[(1R,2S,3R,4R,7S,9R,10R,11R,14R)-2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (E)-3-phenylprop-2-enoate
CID 100991635
(2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl) 3-phenylprop-2-enoate
CID 85448809
[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 101049521
(2,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) (E)-3-phenylprop-2-enoate
CID 14466615
[2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-(3-phenylprop-2-enoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 75013033

Frequently Asked Questions

What is the IUPAC name of (13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate?
The IUPAC name of (13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate (CID 162912355) is (13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate.
What is the SMILES notation for (13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate?
The canonical SMILES for (13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate is C=C1C(OC(=O)C=Cc2ccccc2)CCC2(C)C(=O)C(OC(C)=O)C3=C(C)C(=O)CC4(OC(c5ccccc5)OC4C12)C3(C)C.
What is the InChIKey of (13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate?
The InChIKey is JOBXTDRMHMODRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O8/c1-22-27(40)21-38-34(45-35(46-38)26-15-11-8-12-16-26)31-23(2)28(44-29(41)18-17-25-13-9-7-10-14-25)19-20-37(31,6)33(42)32(43-24(3)39)30(22)36(38,4)5/h7-18,28,31-32,34-35H,2,19-21H2,1,3-6H3.
What are the key properties of (13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate?
(13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate has a molecular weight of 624.73 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13-acetyloxy-11,15,18,18-tetramethyl-7-methylidene-12,16-dioxo-3-phenyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl) 3-phenylprop-2-enoate is sourced from PubChem (CID 162912355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).