[(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate

C31H34O8 — CID 102053662

IUPAC[(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C2C=C3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@H]2CC(=O)OC[C@]12C
InChIInChI=1S/C31H34O8/c1-6-16(2)28(35)39-27-19-11-18-20(31(5,25(19)34)22-13-23(32)37-15-30(22,27)4)7-9-29(3)21(18)12-24(33)38-26(29)17-8-10-36-14-17/h6,8,10-12,14,19-20,22,26-27H,7,9,13,15H2,1-5H3/b16-6+/t19?,20-,22-,26-,27+,29+,30-,31+/m0/s1
InChIKeyFDUMAJJXYLGAMH-UROPPFKLSA-N
MW534.61 g/mol
LogP4.81
Rot. Bonds3

About [(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate

[(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate (PubChem CID 102053662) has the molecular formula C31H34O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is [(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate
PubChem CID102053662
Molecular FormulaC31H34O8
Molecular Weight534.61 g/mol
Exact Mass534.23
IUPAC Name[(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C2C=C3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@H]2CC(=O)OC[C@]12C
InChIInChI=1S/C31H34O8/c1-6-16(2)28(35)39-27-19-11-18-20(31(5,25(19)34)22-13-23(32)37-15-30(22,27)4)7-9-29(3)21(18)12-24(33)38-26(29)17-8-10-36-14-17/h6,8,10-12,14,19-20,22,26-27H,7,9,13,15H2,1-5H3/b16-6+/t19?,20-,22-,26-,27+,29+,30-,31+/m0/s1
InChIKeyFDUMAJJXYLGAMH-UROPPFKLSA-N
XLogP4.81
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2R,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate
CID 163106414
[6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylbut-2-enoate
CID 75082594
[(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] (E)-2-methylbut-2-enoate
CID 44613656
[(1S,2S,5R,6R,10S,13R,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylbut-2-enoate
CID 162888475
[(1R,2R,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylbut-2-enoate
CID 162888478
[(1R,5R,13S)-6-(furan-3-yl)-16-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate
CID 16757938
[6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] 2-methylbut-2-enoate
CID 74321970
[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate
CID 163113279
[(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate
CID 155524221
[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (Z)-2-methylbut-2-enoate
CID 163186673
[(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate
CID 163107684
[(1S,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] (Z)-2-methylbut-2-enoate
CID 163187349

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate (CID 102053662) is [(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1C2C=C3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@H]2CC(=O)OC[C@]12C.
What is the InChIKey of [(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate?
The InChIKey is FDUMAJJXYLGAMH-UROPPFKLSA-N. The full InChI is InChI=1S/C31H34O8/c1-6-16(2)28(35)39-27-19-11-18-20(31(5,25(19)34)22-13-23(32)37-15-30(22,27)4)7-9-29(3)21(18)12-24(33)38-26(29)17-8-10-36-14-17/h6,8,10-12,14,19-20,22,26-27H,7,9,13,15H2,1-5H3/b16-6+/t19?,20-,22-,26-,27+,29+,30-,31+/m0/s1.
What are the key properties of [(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate?
[(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate has a molecular weight of 534.61 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,6R,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-9,11-dien-14-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 102053662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).