(1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione

C36H54O5 — CID 122178952

IUPAC(1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
SMILESCCC(C)C(=O)[C@]12C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]1(C)CC[C@@H](C(C)(C)O)OC2=C(CC=C(C)C)C3=O
InChIInChI=1S/C36H54O5/c1-12-25(8)29(37)36-31-27(16-14-23(4)5)30(38)35(32(36)39,20-17-24(6)7)21-26(15-13-22(2)3)34(36,11)19-18-28(41-31)33(9,10)40/h13-14,17,25-26,28,40H,12,15-16,18-21H2,1-11H3/t25?,26-,28-,34+,35+,36-/m0/s1
InChIKeyZZLKTEYLJWEXBS-DPAIRFDSSA-N
MW566.82 g/mol
LogP8.03
Rot. Bonds10

About (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione

(1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione (PubChem CID 122178952) has the molecular formula C36H54O5 and a molecular weight of 566.82 g/mol. Its IUPAC name is (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione.

Molecular Properties

Compound Name(1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
PubChem CID122178952
Molecular FormulaC36H54O5
Molecular Weight566.82 g/mol
Exact Mass566.40
IUPAC Name(1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
SMILESCCC(C)C(=O)[C@]12C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]1(C)CC[C@@H](C(C)(C)O)OC2=C(CC=C(C)C)C3=O
InChIInChI=1S/C36H54O5/c1-12-25(8)29(37)36-31-27(16-14-23(4)5)30(38)35(32(36)39,20-17-24(6)7)21-26(15-13-22(2)3)34(36,11)19-18-28(41-31)33(9,10)40/h13-14,17,25-26,28,40H,12,15-16,18-21H2,1-11H3/t25?,26-,28-,34+,35+,36-/m0/s1
InChIKeyZZLKTEYLJWEXBS-DPAIRFDSSA-N
XLogP8.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione?
The IUPAC name of (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione (CID 122178952) is (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione.
What is the SMILES notation for (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione?
The canonical SMILES for (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione is CCC(C)C(=O)[C@]12C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]1(C)CC[C@@H](C(C)(C)O)OC2=C(CC=C(C)C)C3=O.
What is the InChIKey of (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione?
The InChIKey is ZZLKTEYLJWEXBS-DPAIRFDSSA-N. The full InChI is InChI=1S/C36H54O5/c1-12-25(8)29(37)36-31-27(16-14-23(4)5)30(38)35(32(36)39,20-17-24(6)7)21-26(15-13-22(2)3)34(36,11)19-18-28(41-31)33(9,10)40/h13-14,17,25-26,28,40H,12,15-16,18-21H2,1-11H3/t25?,26-,28-,34+,35+,36-/m0/s1.
What are the key properties of (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione?
(1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione has a molecular weight of 566.82 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione is sourced from PubChem (CID 122178952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).