[(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate

C22H28O7 — CID 125181914

IUPAC[(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\COC(C)=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12
InChIInChI=1S/C22H28O7/c1-13-6-5-7-17(12-27-16(4)24)11-19(28-21(25)14(2)8-9-23)20-15(3)22(26)29-18(20)10-13/h7-8,10,18-20,23H,3,5-6,9,11-12H2,1-2,4H3/b13-10+,14-8+,17-7-/t18-,19-,20+/m1/s1
InChIKeyZICYDDNYYSMLNV-ACVBXRCOSA-N
MW404.46 g/mol
LogP2.55
Rot. Bonds5

About [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate

[(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate (PubChem CID 125181914) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
PubChem CID125181914
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name[(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\COC(C)=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12
InChIInChI=1S/C22H28O7/c1-13-6-5-7-17(12-27-16(4)24)11-19(28-21(25)14(2)8-9-23)20-15(3)22(26)29-18(20)10-13/h7-8,10,18-20,23H,3,5-6,9,11-12H2,1-2,4H3/b13-10+,14-8+,17-7-/t18-,19-,20+/m1/s1
InChIKeyZICYDDNYYSMLNV-ACVBXRCOSA-N
XLogP2.55
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3aR,4S,6E,10Z,11aR)-4-acetyloxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate
CID 101277394
[(3aR,4R,6Z,9S,10E,11aS)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 129393094
[(3aR,4S,6E,9S,11aR)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 129359185
[(3aR,4R,6E,9R,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 131847725
[(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate
CID 162906042
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate
CID 10894738
[(3aR,4R,6Z,10E,11aS)-4-acetyloxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-2-methylbut-2-enoate
CID 162953860
(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 73074582
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 163062277
[6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)but-2-enoate
CID 163088599
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10042281
[(3aR,4R,6E,9S,10E,11aR)-9-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 171703349

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate?
The IUPAC name of [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate (CID 125181914) is [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate.
What is the SMILES notation for [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate?
The canonical SMILES for [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\COC(C)=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12.
What is the InChIKey of [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate?
The InChIKey is ZICYDDNYYSMLNV-ACVBXRCOSA-N. The full InChI is InChI=1S/C22H28O7/c1-13-6-5-7-17(12-27-16(4)24)11-19(28-21(25)14(2)8-9-23)20-15(3)22(26)29-18(20)10-13/h7-8,10,18-20,23H,3,5-6,9,11-12H2,1-2,4H3/b13-10+,14-8+,17-7-/t18-,19-,20+/m1/s1.
What are the key properties of [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate?
[(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate has a molecular weight of 404.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate is sourced from PubChem (CID 125181914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).