[(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate

C19H22O8 — CID 162940933

IUPAC[(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C=O)CC[C@H]3O[C@@]3(COC(C)=O)C[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C19H22O8/c1-10-17-14(26-18(10)23)6-13(8-20)4-5-16-19(27-16,9-24-11(2)21)7-15(17)25-12(3)22/h6,8,14-17H,1,4-5,7,9H2,2-3H3/b13-6+/t14-,15+,16-,17+,19-/m1/s1
InChIKeyFIUKBHLOUGCTHU-PAZPRULQSA-N
MW378.38 g/mol
LogP1.03
Rot. Bonds4

About [(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate

[(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate (PubChem CID 162940933) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is [(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
PubChem CID162940933
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name[(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C=O)CC[C@H]3O[C@@]3(COC(C)=O)C[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C19H22O8/c1-10-17-14(26-18(10)23)6-13(8-20)4-5-16-19(27-16,9-24-11(2)21)7-15(17)25-12(3)22/h6,8,14-17H,1,4-5,7,9H2,2-3H3/b13-6+/t14-,15+,16-,17+,19-/m1/s1
InChIKeyFIUKBHLOUGCTHU-PAZPRULQSA-N
XLogP1.03
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate with MolForge

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Related Compounds

[(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
CID 11823430
[(9Z)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 177427754
[(1R,2R,4S,6R,8S,11S)-9-(acetyloxymethyl)-8-hydroxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162968636
(8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) acetate
CID 162891935
(4-acetyloxy-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl)methyl acetate
CID 163041127
[(3aR,4R,6E,10Z,11aR)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 102008604
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate
CID 14191789
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
CID 5281510
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162930146
(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 4-hydroxy-2-methylbut-2-enoate
CID 162900111
[(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
[(1R,2R,4R,6S,8S,9Z,11S)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 44582727

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate?
The IUPAC name of [(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate (CID 162940933) is [(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate?
The canonical SMILES for [(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate is C=C1C(=O)O[C@@H]2/C=C(/C=O)CC[C@H]3O[C@@]3(COC(C)=O)C[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate?
The InChIKey is FIUKBHLOUGCTHU-PAZPRULQSA-N. The full InChI is InChI=1S/C19H22O8/c1-10-17-14(26-18(10)23)6-13(8-20)4-5-16-19(27-16,9-24-11(2)21)7-15(17)25-12(3)22/h6,8,14-17H,1,4-5,7,9H2,2-3H3/b13-6+/t14-,15+,16-,17+,19-/m1/s1.
What are the key properties of [(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate?
[(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate has a molecular weight of 378.38 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate is sourced from PubChem (CID 162940933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).