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

C37H50O11 — CID 11513101

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

[(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate (PubChem CID 11513101) has the molecular formula C37H50O11 and a molecular weight of 670.80 g/mol. Its IUPAC name is [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 11513101
• Molecular Formula: C37H50O11
• Molecular Weight: 670.80 g/mol
• Exact Mass: 670.34
• IUPAC Name: [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-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](OC(C)=O)C[C@H](OC(C)=O)[C@@](C)([C@@H]23)[C@@H](CC(=O)OC)[C@]1(C)C1=C(C)C(c2ccoc2)C[C@@H]1OC
• InChI: InChI=1S/C37H50O11/c1-11-19(2)34(41)48-33-31-32-35(6,18-45-31)27(46-21(4)38)16-28(47-22(5)39)36(32,7)26(15-29(40)43-10)37(33,8)30-20(3)24(14-25(30)42-9)23-12-13-44-17-23/h11-13,17,24-28,31-33H,14-16,18H2,1-10H3/b19-11+/t24?,25-,26+,27+,28-,31+,32-,33+,35+,36-,37+/m0/s1
• InChIKey: MSOGCLLYGZKBRH-UTKFKNDVSA-N
• XLogP: 5.47
• TPSA: 136.80 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.80
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate (CID 11513101) is [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate.

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

The canonical SMILES for [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-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](OC(C)=O)C[C@H](OC(C)=O)[C@@](C)([C@@H]23)[C@@H](CC(=O)OC)[C@]1(C)C1=C(C)C(c2ccoc2)C[C@@H]1OC.

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

The InChIKey is MSOGCLLYGZKBRH-UTKFKNDVSA-N. The full InChI is InChI=1S/C37H50O11/c1-11-19(2)34(41)48-33-31-32-35(6,18-45-31)27(46-21(4)38)16-28(47-22(5)39)36(32,7)26(15-29(40)43-10)37(33,8)30-20(3)24(14-25(30)42-9)23-12-13-44-17-23/h11-13,17,24-28,31-33H,14-16,18H2,1-10H3/b19-11+/t24?,25-,26+,27+,28-,31+,32-,33+,35+,36-,37+/m0/s1.

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

[(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate has a molecular weight of 670.80 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 11513101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).