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

C43H60O7 — CID 73355235

IUPAC(1S,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(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(C[C@@H]2OC(C)(C)[C@@H](CO)C2(C)C)C(=O)[C@@]1(C(=O)c1ccccc1)C3=O
InChIInChI=1S/C43H60O7/c1-26(2)16-15-21-41(11)29(20-19-27(3)4)23-42-24-33(39(7,8)48)49-36(42)30(22-32-38(5,6)31(25-44)40(9,10)50-32)35(46)43(41,37(42)47)34(45)28-17-13-12-14-18-28/h12-14,16-19,29,31-33,44,48H,15,20-25H2,1-11H3/t29-,31-,32-,33-,41+,42-,43-/m0/s1
InChIKeyMDPGYGAHTYWVFB-QESWIGJASA-N
MW688.95 g/mol
LogP8.14
Rot. Bonds11

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

(1S,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (PubChem CID 73355235) has the molecular formula C43H60O7 and a molecular weight of 688.95 g/mol. Its IUPAC name is (1S,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(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,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID73355235
Molecular FormulaC43H60O7
Molecular Weight688.95 g/mol
Exact Mass688.43
IUPAC Name(1S,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(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(C[C@@H]2OC(C)(C)[C@@H](CO)C2(C)C)C(=O)[C@@]1(C(=O)c1ccccc1)C3=O
InChIInChI=1S/C43H60O7/c1-26(2)16-15-21-41(11)29(20-19-27(3)4)23-42-24-33(39(7,8)48)49-36(42)30(22-32-38(5,6)31(25-44)40(9,10)50-32)35(46)43(41,37(42)47)34(45)28-17-13-12-14-18-28/h12-14,16-19,29,31-33,44,48H,15,20-25H2,1-11H3/t29-,31-,32-,33-,41+,42-,43-/m0/s1
InChIKeyMDPGYGAHTYWVFB-QESWIGJASA-N
XLogP8.14
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(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,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (CID 73355235) is (1S,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(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,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(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,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(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(C[C@@H]2OC(C)(C)[C@@H](CO)C2(C)C)C(=O)[C@@]1(C(=O)c1ccccc1)C3=O.
What is the InChIKey of (1S,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(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 MDPGYGAHTYWVFB-QESWIGJASA-N. The full InChI is InChI=1S/C43H60O7/c1-26(2)16-15-21-41(11)29(20-19-27(3)4)23-42-24-33(39(7,8)48)49-36(42)30(22-32-38(5,6)31(25-44)40(9,10)50-32)35(46)43(41,37(42)47)34(45)28-17-13-12-14-18-28/h12-14,16-19,29,31-33,44,48H,15,20-25H2,1-11H3/t29-,31-,32-,33-,41+,42-,43-/m0/s1.
What are the key properties of (1S,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
(1S,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(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 688.95 g/mol, XLogP of 8.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(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 73355235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).