methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate

C23H30O10 — CID 5477245

IUPACmethyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate
SMILESC=C1C(=O)OC2C(OC(C)=O)C(C(=O)OC)CC(O)C/C(CO)=C\C(OC(=O)/C(C)=C/C)C12
InChIInChI=1S/C23H30O10/c1-6-11(2)21(27)32-17-8-14(10-24)7-15(26)9-16(23(29)30-5)19(31-13(4)25)20-18(17)12(3)22(28)33-20/h6,8,15-20,24,26H,3,7,9-10H2,1-2,4-5H3/b11-6+,14-8+
InChIKeyQUKACLSVALWXMZ-AQPDGSPGSA-N
MW466.48 g/mol
LogP0.76
Rot. Bonds5

About methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate

methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate (PubChem CID 5477245) has the molecular formula C23H30O10 and a molecular weight of 466.48 g/mol. Its IUPAC name is methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate
PubChem CID5477245
Molecular FormulaC23H30O10
Molecular Weight466.48 g/mol
Exact Mass466.18
IUPAC Namemethyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate
SMILESC=C1C(=O)OC2C(OC(C)=O)C(C(=O)OC)CC(O)C/C(CO)=C\C(OC(=O)/C(C)=C/C)C12
InChIInChI=1S/C23H30O10/c1-6-11(2)21(27)32-17-8-14(10-24)7-15(26)9-16(23(29)30-5)19(31-13(4)25)20-18(17)12(3)22(28)33-20/h6,8,15-20,24,26H,3,7,9-10H2,1-2,4-5H3/b11-6+,14-8+
InChIKeyQUKACLSVALWXMZ-AQPDGSPGSA-N
XLogP0.76
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate?
The IUPAC name of methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate (CID 5477245) is methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate.
What is the SMILES notation for methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate?
The canonical SMILES for methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate is C=C1C(=O)OC2C(OC(C)=O)C(C(=O)OC)CC(O)C/C(CO)=C\C(OC(=O)/C(C)=C/C)C12.
What is the InChIKey of methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate?
The InChIKey is QUKACLSVALWXMZ-AQPDGSPGSA-N. The full InChI is InChI=1S/C23H30O10/c1-6-11(2)21(27)32-17-8-14(10-24)7-15(26)9-16(23(29)30-5)19(31-13(4)25)20-18(17)12(3)22(28)33-20/h6,8,15-20,24,26H,3,7,9-10H2,1-2,4-5H3/b11-6+,14-8+.
What are the key properties of methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate?
methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate has a molecular weight of 466.48 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-11-acetyloxy-8-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-carboxylate is sourced from PubChem (CID 5477245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).