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

C38H50O5 — CID 134132857

IUPAC(1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C[C@H](C(C)(C)O)OC2=C(CC=C(C)C)C(=O)[C@@]1(C(=O)c1ccccc1)C3=O
InChIInChI=1S/C38H50O5/c1-24(2)14-13-21-36(9)28(19-17-25(3)4)22-37-23-30(35(7,8)42)43-33(37)29(20-18-26(5)6)32(40)38(36,34(37)41)31(39)27-15-11-10-12-16-27/h10-12,14-18,28,30,42H,13,19-23H2,1-9H3/t28-,30+,36+,37-,38-/m0/s1
InChIKeyGRLNXWQUZPCPMW-ZHHZAFRWSA-N
MW586.81 g/mol
LogP8.29
Rot. Bonds10

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

(1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (PubChem CID 134132857) has the molecular formula C38H50O5 and a molecular weight of 586.81 g/mol. Its IUPAC name is (1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.

Molecular Properties

Compound Name(1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID134132857
Molecular FormulaC38H50O5
Molecular Weight586.81 g/mol
Exact Mass586.37
IUPAC Name(1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C[C@H](C(C)(C)O)OC2=C(CC=C(C)C)C(=O)[C@@]1(C(=O)c1ccccc1)C3=O
InChIInChI=1S/C38H50O5/c1-24(2)14-13-21-36(9)28(19-17-25(3)4)22-37-23-30(35(7,8)42)43-33(37)29(20-18-26(5)6)32(40)38(36,34(37)41)31(39)27-15-11-10-12-16-27/h10-12,14-18,28,30,42H,13,19-23H2,1-9H3/t28-,30+,36+,37-,38-/m0/s1
InChIKeyGRLNXWQUZPCPMW-ZHHZAFRWSA-N
XLogP8.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 58.29
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,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-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,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The IUPAC name of (1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (CID 134132857) is (1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.
What is the SMILES notation for (1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The canonical SMILES for (1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C[C@H](C(C)(C)O)OC2=C(CC=C(C)C)C(=O)[C@@]1(C(=O)c1ccccc1)C3=O.
What is the InChIKey of (1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The InChIKey is GRLNXWQUZPCPMW-ZHHZAFRWSA-N. The full InChI is InChI=1S/C38H50O5/c1-24(2)14-13-21-36(9)28(19-17-25(3)4)22-37-23-30(35(7,8)42)43-33(37)29(20-18-26(5)6)32(40)38(36,34(37)41)31(39)27-15-11-10-12-16-27/h10-12,14-18,28,30,42H,13,19-23H2,1-9H3/t28-,30+,36+,37-,38-/m0/s1.
What are the key properties of (1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
(1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione has a molecular weight of 586.81 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is sourced from PubChem (CID 134132857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).