[(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate

C41H54O12 — CID 162858727

About [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate

[(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate (PubChem CID 162858727) has the molecular formula C41H54O12 and a molecular weight of 738.87 g/mol. Its IUPAC name is [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 162858727
• Molecular Formula: C41H54O12
• Molecular Weight: 738.87 g/mol
• Exact Mass: 738.36
• IUPAC Name: [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@@H]2[C@](C)([C@@H](OC(=O)/C(C)=C/C)C[C@H]3OC(C)=O)[C@@H](COC(C)=O)[C@]1(C)C1=C(C)[C@H](c2ccoc2)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C41H54O12/c1-12-21(3)37(45)52-32-17-31(51-26(8)44)39(9)20-49-34-35(39)40(32,10)30(19-48-24(6)42)41(11,36(34)53-38(46)22(4)13-2)33-23(5)28(27-14-15-47-18-27)16-29(33)50-25(7)43/h12-15,18,28-32,34-36H,16-17,19-20H2,1-11H3/b21-12+,22-13+/t28-,29+,30-,31-,32+,34-,35-,36-,39-,40+,41-/m1/s1
• InChIKey: JEHWDSNLFDGPMT-XJHBZDTCSA-N
• XLogP: 6.33
• TPSA: 153.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.87
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate (CID 162858727) is [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@@H]2[C@](C)([C@@H](OC(=O)/C(C)=C/C)C[C@H]3OC(C)=O)[C@@H](COC(C)=O)[C@]1(C)C1=C(C)[C@H](c2ccoc2)C[C@@H]1OC(C)=O.

What is the InChIKey of [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate?

The InChIKey is JEHWDSNLFDGPMT-XJHBZDTCSA-N. The full InChI is InChI=1S/C41H54O12/c1-12-21(3)37(45)52-32-17-31(51-26(8)44)39(9)20-49-34-35(39)40(32,10)30(19-48-24(6)42)41(11,36(34)53-38(46)22(4)13-2)33-23(5)28(27-14-15-47-18-27)16-29(33)50-25(7)43/h12-15,18,28-32,34-36H,16-17,19-20H2,1-11H3/b21-12+,22-13+/t28-,29+,30-,31-,32+,34-,35-,36-,39-,40+,41-/m1/s1.

What are the key properties of [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate?

[(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate has a molecular weight of 738.87 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162858727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).