methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate

C28H36O9 — CID 156581380

IUPACmethyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate
SMILESCC[C@H]1O[C@@H]2OC(/C=C/C=C/C=C/c3oc(=O)cc(OC/C=C(\C)C(=O)OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O
InChIInChI=1S/C28H36O9/c1-7-22-28(5,32)27(4)24(30)20(36-26(27)37-22)13-11-9-8-10-12-19-18(3)21(16-23(29)35-19)34-15-14-17(2)25(31)33-6/h8-14,16,20,22,24,26,30,32H,7,15H2,1-6H3/b9-8+,12-10+,13-11+,17-14+/t20?,22-,24+,26+,27+,28+/m1/s1
InChIKeySVAOKUCSYGOWSM-FPKKALBUSA-N
MW516.59 g/mol
LogP3.22
Rot. Bonds9

About methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate

methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate (PubChem CID 156581380) has the molecular formula C28H36O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate
PubChem CID156581380
Molecular FormulaC28H36O9
Molecular Weight516.59 g/mol
Exact Mass516.24
IUPAC Namemethyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate
SMILESCC[C@H]1O[C@@H]2OC(/C=C/C=C/C=C/c3oc(=O)cc(OC/C=C(\C)C(=O)OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O
InChIInChI=1S/C28H36O9/c1-7-22-28(5,32)27(4)24(30)20(36-26(27)37-22)13-11-9-8-10-12-19-18(3)21(16-23(29)35-19)34-15-14-17(2)25(31)33-6/h8-14,16,20,22,24,26,30,32H,7,15H2,1-6H3/b9-8+,12-10+,13-11+,17-14+/t20?,22-,24+,26+,27+,28+/m1/s1
InChIKeySVAOKUCSYGOWSM-FPKKALBUSA-N
XLogP3.22
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate (CID 156581380) is methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate is CC[C@H]1O[C@@H]2OC(/C=C/C=C/C=C/c3oc(=O)cc(OC/C=C(\C)C(=O)OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O.
What is the InChIKey of methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate?
The InChIKey is SVAOKUCSYGOWSM-FPKKALBUSA-N. The full InChI is InChI=1S/C28H36O9/c1-7-22-28(5,32)27(4)24(30)20(36-26(27)37-22)13-11-9-8-10-12-19-18(3)21(16-23(29)35-19)34-15-14-17(2)25(31)33-6/h8-14,16,20,22,24,26,30,32H,7,15H2,1-6H3/b9-8+,12-10+,13-11+,17-14+/t20?,22-,24+,26+,27+,28+/m1/s1.
What are the key properties of methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate?
methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate has a molecular weight of 516.59 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate is sourced from PubChem (CID 156581380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).