(1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

C32H48O5 — CID 122179191

IUPAC(1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
SMILESCC[C@H](C)C(=O)[C@]12C(=O)[C@](C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C1=C2O[C@@H](C(C)(C)O)C1
InChIInChI=1S/C32H48O5/c1-11-21(6)25(33)32-27-23(17-24(37-27)29(7,8)36)26(34)30(9,28(32)35)18-22(15-14-20(4)5)31(32,10)16-12-13-19(2)3/h13-14,21-22,24,36H,11-12,15-18H2,1-10H3/t21-,22-,24+,30+,31+,32-/m0/s1
InChIKeyIDXNDMRSSYBBIJ-QJAHKVHPSA-N
MW512.73 g/mol
LogP6.69
Rot. Bonds9

About (1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

(1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione (PubChem CID 122179191) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione.

Molecular Properties

Compound Name(1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
PubChem CID122179191
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name(1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
SMILESCC[C@H](C)C(=O)[C@]12C(=O)[C@](C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C1=C2O[C@@H](C(C)(C)O)C1
InChIInChI=1S/C32H48O5/c1-11-21(6)25(33)32-27-23(17-24(37-27)29(7,8)36)26(34)30(9,28(32)35)18-22(15-14-20(4)5)31(32,10)16-12-13-19(2)3/h13-14,21-22,24,36H,11-12,15-18H2,1-10H3/t21-,22-,24+,30+,31+,32-/m0/s1
InChIKeyIDXNDMRSSYBBIJ-QJAHKVHPSA-N
XLogP6.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 56.69
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 (1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-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 (1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
The IUPAC name of (1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione (CID 122179191) is (1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione.
What is the SMILES notation for (1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
The canonical SMILES for (1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione is CC[C@H](C)C(=O)[C@]12C(=O)[C@](C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C1=C2O[C@@H](C(C)(C)O)C1.
What is the InChIKey of (1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
The InChIKey is IDXNDMRSSYBBIJ-QJAHKVHPSA-N. The full InChI is InChI=1S/C32H48O5/c1-11-21(6)25(33)32-27-23(17-24(37-27)29(7,8)36)26(34)30(9,28(32)35)18-22(15-14-20(4)5)31(32,10)16-12-13-19(2)3/h13-14,21-22,24,36H,11-12,15-18H2,1-10H3/t21-,22-,24+,30+,31+,32-/m0/s1.
What are the key properties of (1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
(1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione has a molecular weight of 512.73 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione is sourced from PubChem (CID 122179191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).