(1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

C40H62O7 — CID 73347651

About (1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

(1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (PubChem CID 73347651) has the molecular formula C40H62O7 and a molecular weight of 654.93 g/mol. Its IUPAC name is (1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.

Molecular Properties

• Compound Name: (1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
• PubChem CID: 73347651
• Molecular Formula: C40H62O7
• Molecular Weight: 654.93 g/mol
• Exact Mass: 654.45
• IUPAC Name: (1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
• SMILES: 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)C(C)C)C3=O
• InChI: InChI=1S/C40H62O7/c1-23(2)15-14-18-38(13)26(17-16-24(3)4)20-39-21-30(36(9,10)45)46-33(39)27(32(43)40(38,34(39)44)31(42)25(5)6)19-29-35(7,8)28(22-41)37(11,12)47-29/h15-16,25-26,28-30,41,45H,14,17-22H2,1-13H3/t26-,28-,29-,30-,38+,39-,40-/m0/s1
• InChIKey: JTAANBDQXPMQPN-NEWWREDTSA-N
• XLogP: 7.48
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.93
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?

The IUPAC name of (1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (CID 73347651) is (1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.

What is the SMILES notation for (1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?

The canonical SMILES for (1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-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)C(C)C)C3=O.

What is the InChIKey of (1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?

The InChIKey is JTAANBDQXPMQPN-NEWWREDTSA-N. The full InChI is InChI=1S/C40H62O7/c1-23(2)15-14-18-38(13)26(17-16-24(3)4)20-39-21-30(36(9,10)45)46-33(39)27(32(43)40(38,34(39)44)31(42)25(5)6)19-29-35(7,8)28(22-41)37(11,12)47-29/h15-16,25-26,28-30,41,45H,14,17-22H2,1-13H3/t26-,28-,29-,30-,38+,39-,40-/m0/s1.

What are the key properties of (1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?

(1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione has a molecular weight of 654.93 g/mol, XLogP of 7.48, 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)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is sourced from PubChem (CID 73347651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).