[(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate

C37H46O13 — CID 163006377

About [(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate

[(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate (PubChem CID 163006377) has the molecular formula C37H46O13 and a molecular weight of 698.76 g/mol. Its IUPAC name is [(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate
• PubChem CID: 163006377
• Molecular Formula: C37H46O13
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.29
• IUPAC Name: [(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]3[C@@H](OC(C)=O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](OC(C)=O)[C@@H]3OC[C@@]1(C)[C@H]32
• InChI: InChI=1S/C37H46O13/c1-10-17(2)31(41)48-23-13-24(46-19(4)39)35(8)26-22(45-18(3)38)14-34(7)28(21-11-12-43-15-21)49-32(42)30-37(34,50-30)36(26,9)29(47-20(5)40)25-27(35)33(23,6)16-44-25/h10-12,15,22-30H,13-14,16H2,1-9H3/t22-,23+,24-,25+,26+,27-,28-,29+,30+,33+,34-,35+,36-,37+/m0/s1
• InChIKey: SXZZYBTVBRKLSN-KUTVKHOESA-N
• XLogP: 4.17
• TPSA: 166.40 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate?

The IUPAC name of [(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate (CID 163006377) is [(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate?

The canonical SMILES for [(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]3[C@@H](OC(C)=O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](OC(C)=O)[C@@H]3OC[C@@]1(C)[C@H]32.

What is the InChIKey of [(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate?

The InChIKey is SXZZYBTVBRKLSN-KUTVKHOESA-N. The full InChI is InChI=1S/C37H46O13/c1-10-17(2)31(41)48-23-13-24(46-19(4)39)35(8)26-22(45-18(3)38)14-34(7)28(21-11-12-43-15-21)49-32(42)30-37(34,50-30)36(26,9)29(47-20(5)40)25-27(35)33(23,6)16-44-25/h10-12,15,22-30H,13-14,16H2,1-9H3/t22-,23+,24-,25+,26+,27-,28-,29+,30+,33+,34-,35+,36-,37+/m0/s1.

What are the key properties of [(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate?

[(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate has a molecular weight of 698.76 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-3,13,20-triacetyloxy-6-(furan-3-yl)-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-18-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163006377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).