[(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate

C32H40O10 — CID 163115744

About [(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate

[(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate (PubChem CID 163115744) has the molecular formula C32H40O10 and a molecular weight of 584.66 g/mol. Its IUPAC name is [(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 163115744
• Molecular Formula: C32H40O10
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.26
• IUPAC Name: [(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@@H](O)C3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](CC(=O)OC)[C@]1(C)CO[C@]23O
• InChI: InChI=1S/C32H40O10/c1-7-16(2)28(36)42-27-24-25(35)23-18(31(5)20(13-21(33)38-6)30(27,4)15-40-32(24,31)37)8-10-29(3)19(23)12-22(34)41-26(29)17-9-11-39-14-17/h7,9,11,14,18,20,24-27,35,37H,8,10,12-13,15H2,1-6H3/b16-7+/t18-,20-,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1
• InChIKey: YIJHZKRMBOSOHY-AJRKOQOKSA-N
• XLogP: 3.77
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate (CID 163115744) is [(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@@H](O)C3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](CC(=O)OC)[C@]1(C)CO[C@]23O.

What is the InChIKey of [(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate?

The InChIKey is YIJHZKRMBOSOHY-AJRKOQOKSA-N. The full InChI is InChI=1S/C32H40O10/c1-7-16(2)28(36)42-27-24-25(35)23-18(31(5)20(13-21(33)38-6)30(27,4)15-40-32(24,31)37)8-10-29(3)19(23)12-22(34)41-26(29)17-9-11-39-14-17/h7,9,11,14,18,20,24-27,35,37H,8,10,12-13,15H2,1-6H3/b16-7+/t18-,20-,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1.

What are the key properties of [(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate?

[(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate has a molecular weight of 584.66 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R,6R,12R,13S,14R,15R,18R,19S)-6-(furan-3-yl)-12,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-14-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163115744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).