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

C35H52O5 — CID 10650360

IUPAC(1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
SMILESCC(C)=CCC1=C2O[C@H](C(C)(C)O)CC[C@]3(C)[C@@H](CC=C(C)C)C[C@](CC=C(C)C)(C1=O)C(=O)[C@]23C(=O)C(C)C
InChIInChI=1S/C35H52O5/c1-21(2)12-14-25-20-34(19-16-23(5)6)29(37)26(15-13-22(3)4)30-35(31(34)38,28(36)24(7)8)33(25,11)18-17-27(40-30)32(9,10)39/h12-13,16,24-25,27,39H,14-15,17-20H2,1-11H3/t25-,27-,33+,34+,35-/m0/s1
InChIKeySUFKQAGGNFAGTD-UXLXDXPVSA-N
MW552.80 g/mol
LogP7.64
Rot. Bonds9

About (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-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-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione (PubChem CID 10650360) has the molecular formula C35H52O5 and a molecular weight of 552.80 g/mol. Its IUPAC name is (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-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-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
PubChem CID10650360
Molecular FormulaC35H52O5
Molecular Weight552.80 g/mol
Exact Mass552.38
IUPAC Name(1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
SMILESCC(C)=CCC1=C2O[C@H](C(C)(C)O)CC[C@]3(C)[C@@H](CC=C(C)C)C[C@](CC=C(C)C)(C1=O)C(=O)[C@]23C(=O)C(C)C
InChIInChI=1S/C35H52O5/c1-21(2)12-14-25-20-34(19-16-23(5)6)29(37)26(15-13-22(3)4)30-35(31(34)38,28(36)24(7)8)33(25,11)18-17-27(40-30)32(9,10)39/h12-13,16,24-25,27,39H,14-15,17-20H2,1-11H3/t25-,27-,33+,34+,35-/m0/s1
InChIKeySUFKQAGGNFAGTD-UXLXDXPVSA-N
XLogP7.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 57.64
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-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-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-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-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-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione (CID 10650360) is (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-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-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-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-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione is CC(C)=CCC1=C2O[C@H](C(C)(C)O)CC[C@]3(C)[C@@H](CC=C(C)C)C[C@](CC=C(C)C)(C1=O)C(=O)[C@]23C(=O)C(C)C.
What is the InChIKey of (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione?
The InChIKey is SUFKQAGGNFAGTD-UXLXDXPVSA-N. The full InChI is InChI=1S/C35H52O5/c1-21(2)12-14-25-20-34(19-16-23(5)6)29(37)26(15-13-22(3)4)30-35(31(34)38,28(36)24(7)8)33(25,11)18-17-27(40-30)32(9,10)39/h12-13,16,24-25,27,39H,14-15,17-20H2,1-11H3/t25-,27-,33+,34+,35-/m0/s1.
What are the key properties of (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-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-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione has a molecular weight of 552.80 g/mol, XLogP of 7.64, 9 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-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione is sourced from PubChem (CID 10650360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).