(1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

C30H36O4 — CID 134141840

IUPAC(1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESCC(C)=CCC1=C2OCC[C@@]23C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c2ccccc2)(C1=O)C3=O
InChIInChI=1S/C30H36O4/c1-19(2)12-14-22-18-29-16-17-34-26(29)23(15-13-20(3)4)25(32)30(27(29)33,28(22,5)6)24(31)21-10-8-7-9-11-21/h7-13,22H,14-18H2,1-6H3/t22-,29+,30-/m0/s1
InChIKeyGIKIPJXUFBPECN-KBTGMKBMSA-N
MW460.61 g/mol
LogP6.43
Rot. Bonds6

About (1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

(1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (PubChem CID 134141840) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is (1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.

Molecular Properties

Compound Name(1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID134141840
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name(1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESCC(C)=CCC1=C2OCC[C@@]23C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c2ccccc2)(C1=O)C3=O
InChIInChI=1S/C30H36O4/c1-19(2)12-14-22-18-29-16-17-34-26(29)23(15-13-20(3)4)25(32)30(27(29)33,28(22,5)6)24(31)21-10-8-7-9-11-21/h7-13,22H,14-18H2,1-6H3/t22-,29+,30-/m0/s1
InChIKeyGIKIPJXUFBPECN-KBTGMKBMSA-N
XLogP6.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 56.43
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,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The IUPAC name of (1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (CID 134141840) is (1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.
What is the SMILES notation for (1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The canonical SMILES for (1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is CC(C)=CCC1=C2OCC[C@@]23C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c2ccccc2)(C1=O)C3=O.
What is the InChIKey of (1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The InChIKey is GIKIPJXUFBPECN-KBTGMKBMSA-N. The full InChI is InChI=1S/C30H36O4/c1-19(2)12-14-22-18-29-16-17-34-26(29)23(15-13-20(3)4)25(32)30(27(29)33,28(22,5)6)24(31)21-10-8-7-9-11-21/h7-13,22H,14-18H2,1-6H3/t22-,29+,30-/m0/s1.
What are the key properties of (1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
(1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione has a molecular weight of 460.61 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is sourced from PubChem (CID 134141840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).