(1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

C35H50O4 — CID 11135275

IUPAC(1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESC=C(C)[C@@H]1C[C@@]23C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@@](C(=O)C(C)C)(C(=O)C(CC=C(C)C)=C2O1)C3=O
InChIInChI=1S/C35H50O4/c1-21(2)13-12-18-33(11)26(16-14-22(3)4)19-34-20-28(24(7)8)39-31(34)27(17-15-23(5)6)30(37)35(33,32(34)38)29(36)25(9)10/h13-15,25-26,28H,7,12,16-20H2,1-6,8-11H3/t26-,28-,33+,34-,35-/m0/s1
InChIKeyIRBFXLQUMXYTSL-FYTLJFFJSA-N
MW534.78 g/mol
LogP8.44
Rot. Bonds10

About (1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

(1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (PubChem CID 11135275) has the molecular formula C35H50O4 and a molecular weight of 534.78 g/mol. Its IUPAC name is (1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.

Molecular Properties

Compound Name(1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID11135275
Molecular FormulaC35H50O4
Molecular Weight534.78 g/mol
Exact Mass534.37
IUPAC Name(1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESC=C(C)[C@@H]1C[C@@]23C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@@](C(=O)C(C)C)(C(=O)C(CC=C(C)C)=C2O1)C3=O
InChIInChI=1S/C35H50O4/c1-21(2)13-12-18-33(11)26(16-14-22(3)4)19-34-20-28(24(7)8)39-31(34)27(17-15-23(5)6)30(37)35(33,32(34)38)29(36)25(9)10/h13-15,25-26,28H,7,12,16-20H2,1-6,8-11H3/t26-,28-,33+,34-,35-/m0/s1
InChIKeyIRBFXLQUMXYTSL-FYTLJFFJSA-N
XLogP8.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The IUPAC name of (1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (CID 11135275) is (1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.
What is the SMILES notation for (1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The canonical SMILES for (1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is C=C(C)[C@@H]1C[C@@]23C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@@](C(=O)C(C)C)(C(=O)C(CC=C(C)C)=C2O1)C3=O.
What is the InChIKey of (1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The InChIKey is IRBFXLQUMXYTSL-FYTLJFFJSA-N. The full InChI is InChI=1S/C35H50O4/c1-21(2)13-12-18-33(11)26(16-14-22(3)4)19-34-20-28(24(7)8)39-31(34)27(17-15-23(5)6)30(37)35(33,32(34)38)29(36)25(9)10/h13-15,25-26,28H,7,12,16-20H2,1-6,8-11H3/t26-,28-,33+,34-,35-/m0/s1.
What are the key properties of (1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
(1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione has a molecular weight of 534.78 g/mol, XLogP of 8.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is sourced from PubChem (CID 11135275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).