(1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

C31H46O5 — CID 122179197

IUPAC(1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2O[C@H](C(C)(C)O)C1
InChIInChI=1S/C31H46O5/c1-18(2)12-11-15-30(10)21(14-13-19(3)4)17-29(9)26-22(16-23(36-26)28(7,8)35)25(33)31(30,27(29)34)24(32)20(5)6/h12-13,20-21,23,35H,11,14-17H2,1-10H3/t21-,23-,29+,30+,31-/m0/s1
InChIKeyXSFFQFMTHMLFBL-PBZDJEQUSA-N
MW498.70 g/mol
LogP6.30
Rot. Bonds8

About (1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

(1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione (PubChem CID 122179197) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is (1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione.

Molecular Properties

Compound Name(1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
PubChem CID122179197
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name(1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2O[C@H](C(C)(C)O)C1
InChIInChI=1S/C31H46O5/c1-18(2)12-11-15-30(10)21(14-13-19(3)4)17-29(9)26-22(16-23(36-26)28(7,8)35)25(33)31(30,27(29)34)24(32)20(5)6/h12-13,20-21,23,35H,11,14-17H2,1-10H3/t21-,23-,29+,30+,31-/m0/s1
InChIKeyXSFFQFMTHMLFBL-PBZDJEQUSA-N
XLogP6.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.30
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,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
The IUPAC name of (1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione (CID 122179197) is (1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione.
What is the SMILES notation for (1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
The canonical SMILES for (1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione is CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2O[C@H](C(C)(C)O)C1.
What is the InChIKey of (1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
The InChIKey is XSFFQFMTHMLFBL-PBZDJEQUSA-N. The full InChI is InChI=1S/C31H46O5/c1-18(2)12-11-15-30(10)21(14-13-19(3)4)17-29(9)26-22(16-23(36-26)28(7,8)35)25(33)31(30,27(29)34)24(32)20(5)6/h12-13,20-21,23,35H,11,14-17H2,1-10H3/t21-,23-,29+,30+,31-/m0/s1.
What are the key properties of (1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
(1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione has a molecular weight of 498.70 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione is sourced from PubChem (CID 122179197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).