[(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate

C22H28O9 — CID 162899420

IUPAC[(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\CO)CC/C(O)=C(/C)C[C@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12
InChIInChI=1S/C22H28O9/c1-12-8-18(31-22(28)16(11-24)6-7-29-14(3)25)20-13(2)21(27)30-19(20)9-15(10-23)4-5-17(12)26/h6,9,18-20,23-24,26H,2,4-5,7-8,10-11H2,1,3H3/b15-9-,16-6+,17-12+/t18-,19+,20+/m0/s1
InChIKeyWWSVFCWEYPZVKN-JFQNOBTPSA-N
MW436.46 g/mol
LogP1.41
Rot. Bonds6

About [(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate

[(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate (PubChem CID 162899420) has the molecular formula C22H28O9 and a molecular weight of 436.46 g/mol. Its IUPAC name is [(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Name[(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate
PubChem CID162899420
Molecular FormulaC22H28O9
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name[(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\CO)CC/C(O)=C(/C)C[C@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12
InChIInChI=1S/C22H28O9/c1-12-8-18(31-22(28)16(11-24)6-7-29-14(3)25)20-13(2)21(27)30-19(20)9-15(10-23)4-5-17(12)26/h6,9,18-20,23-24,26H,2,4-5,7-8,10-11H2,1,3H3/b15-9-,16-6+,17-12+/t18-,19+,20+/m0/s1
InChIKeyWWSVFCWEYPZVKN-JFQNOBTPSA-N
XLogP1.41
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate with MolForge

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Related Compounds

[7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 4-acetyloxy-2-(hydroxymethyl)but-2-enoate
CID 75072069
[7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate
CID 75072073
[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 162963138
[(3aR,4R,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881718
[(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 177391174
[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,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate
CID 6475845
[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
CID 10250640
[(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-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 162936799
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate?
The IUPAC name of [(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate (CID 162899420) is [(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for [(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for [(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate is C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C(O)=C(/C)C[C@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12.
What is the InChIKey of [(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate?
The InChIKey is WWSVFCWEYPZVKN-JFQNOBTPSA-N. The full InChI is InChI=1S/C22H28O9/c1-12-8-18(31-22(28)16(11-24)6-7-29-14(3)25)20-13(2)21(27)30-19(20)9-15(10-23)4-5-17(12)26/h6,9,18-20,23-24,26H,2,4-5,7-8,10-11H2,1,3H3/b15-9-,16-6+,17-12+/t18-,19+,20+/m0/s1.
What are the key properties of [(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate?
[(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate has a molecular weight of 436.46 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 162899420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).