dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate

C31H42O8 — CID 146551833

IUPACdimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate
SMILESCC/C1=C(COC(C)=O)/C=C(C(=O)OC)\C2=C/C=C3/C(C(=O)OC)C(CC)[C@H](OC(C)=O)C(CC)C3C1CC2
InChIInChI=1S/C31H42O8/c1-8-21-20(16-38-17(4)32)15-26(30(34)36-6)19-11-13-24(21)27-22(9-2)29(39-18(5)33)23(10-3)28(31(35)37-7)25(27)14-12-19/h12,14-15,22-24,27-29H,8-11,13,16H2,1-7H3/b19-12-,21-20+,25-14+,26-15+/t22?,23?,24?,27?,28?,29-/m1/s1
InChIKeyDBVVYUMGDLBFRJ-IGTGAECHSA-N
MW542.67 g/mol
LogP5.03
Rot. Bonds8

About dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate

dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate (PubChem CID 146551833) has the molecular formula C31H42O8 and a molecular weight of 542.67 g/mol. Its IUPAC name is dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate
PubChem CID146551833
Molecular FormulaC31H42O8
Molecular Weight542.67 g/mol
Exact Mass542.29
IUPAC Namedimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate
SMILESCC/C1=C(COC(C)=O)/C=C(C(=O)OC)\C2=C/C=C3/C(C(=O)OC)C(CC)[C@H](OC(C)=O)C(CC)C3C1CC2
InChIInChI=1S/C31H42O8/c1-8-21-20(16-38-17(4)32)15-26(30(34)36-6)19-11-13-24(21)27-22(9-2)29(39-18(5)33)23(10-3)28(31(35)37-7)25(27)14-12-19/h12,14-15,22-24,27-29H,8-11,13,16H2,1-7H3/b19-12-,21-20+,25-14+,26-15+/t22?,23?,24?,27?,28?,29-/m1/s1
InChIKeyDBVVYUMGDLBFRJ-IGTGAECHSA-N
XLogP5.03
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate?
The IUPAC name of dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate (CID 146551833) is dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate.
What is the SMILES notation for dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate?
The canonical SMILES for dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate is CC/C1=C(COC(C)=O)/C=C(C(=O)OC)\C2=C/C=C3/C(C(=O)OC)C(CC)[C@H](OC(C)=O)C(CC)C3C1CC2.
What is the InChIKey of dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate?
The InChIKey is DBVVYUMGDLBFRJ-IGTGAECHSA-N. The full InChI is InChI=1S/C31H42O8/c1-8-21-20(16-38-17(4)32)15-26(30(34)36-6)19-11-13-24(21)27-22(9-2)29(39-18(5)33)23(10-3)28(31(35)37-7)25(27)14-12-19/h12,14-15,22-24,27-29H,8-11,13,16H2,1-7H3/b19-12-,21-20+,25-14+,26-15+/t22?,23?,24?,27?,28?,29-/m1/s1.
What are the key properties of dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate?
dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate has a molecular weight of 542.67 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate is sourced from PubChem (CID 146551833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).