[(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate

C22H26O9 — CID 101293642

IUPAC[(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1[C@H](OC(C)=O)[C@H]3O[C@@]3(C)[C@@]12O
InChIInChI=1S/C22H26O9/c1-7-8(2)19(25)29-15-10(4)13-16(28-11(5)23)18-21(6,31-18)22(13,27)17-12(14(15)24)9(3)20(26)30-17/h7,12,14-18,24,27H,3H2,1-2,4-6H3/b8-7-/t12-,14-,15-,16+,17+,18-,21-,22-/m1/s1
InChIKeyWGZVUXQFHASBJA-NOZUZWHMSA-N
MW434.44 g/mol
LogP0.49
Rot. Bonds3

About [(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate

[(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate (PubChem CID 101293642) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is [(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID101293642
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name[(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1[C@H](OC(C)=O)[C@H]3O[C@@]3(C)[C@@]12O
InChIInChI=1S/C22H26O9/c1-7-8(2)19(25)29-15-10(4)13-16(28-11(5)23)18-21(6,31-18)22(13,27)17-12(14(15)24)9(3)20(26)30-17/h7,12,14-18,24,27H,3H2,1-2,4-6H3/b8-7-/t12-,14-,15-,16+,17+,18-,21-,22-/m1/s1
InChIKeyWGZVUXQFHASBJA-NOZUZWHMSA-N
XLogP0.49
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 50.49
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate (CID 101293642) is [(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1[C@H](OC(C)=O)[C@H]3O[C@@]3(C)[C@@]12O.
What is the InChIKey of [(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is WGZVUXQFHASBJA-NOZUZWHMSA-N. The full InChI is InChI=1S/C22H26O9/c1-7-8(2)19(25)29-15-10(4)13-16(28-11(5)23)18-21(6,31-18)22(13,27)17-12(14(15)24)9(3)20(26)30-17/h7,12,14-18,24,27H,3H2,1-2,4-6H3/b8-7-/t12-,14-,15-,16+,17+,18-,21-,22-/m1/s1.
What are the key properties of [(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate?
[(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 434.44 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7R,8R,11S,12R,14R)-11-acetyloxy-1,7-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 101293642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).