[(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate

C21H22O9 — CID 162924080

IUPAC[(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1C[C@H](C)C2=CC(=O)[C@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2
InChIInChI=1S/C21H22O9/c1-10-5-15(28-19(25)11(2)8-22)18-13(9-27-12(3)23)20(26)29-16(18)7-21(4)17(24)6-14(10)30-21/h6-7,10,15,22H,2,5,8-9H2,1,3-4H3/t10-,15-,21-/m0/s1
InChIKeyAALHLBOYBDTNEN-QYAMTVPHSA-N
MW418.40 g/mol
LogP1.03
Rot. Bonds5

About [(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate

[(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 162924080) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is [(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID162924080
Molecular FormulaC21H22O9
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name[(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1C[C@H](C)C2=CC(=O)[C@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2
InChIInChI=1S/C21H22O9/c1-10-5-15(28-19(25)11(2)8-22)18-13(9-27-12(3)23)20(26)29-16(18)7-21(4)17(24)6-14(10)30-21/h6-7,10,15,22H,2,5,8-9H2,1,3-4H3/t10-,15-,21-/m0/s1
InChIKeyAALHLBOYBDTNEN-QYAMTVPHSA-N
XLogP1.03
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate with MolForge

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Related Compounds

[(1S,2E,8S,10R,11R)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162903676
[10-hydroxy-11-methoxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162989038
[6-(acetyloxymethyl)-10-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylbut-2-enoate
CID 162895470
[(1S,2E,8R,10S,11S)-8-acetyloxy-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 162903398
[(1S,2E,8R,10R,11R)-6-(acetyloxymethyl)-10-hydroxy-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] (E)-2-methylbut-2-enoate
CID 163020865
[(1R,8S,10R,11S)-11-hydroxy-6-(hydroxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylbut-2-enoate
CID 162865584
[(1S,2E,8S,10R,11R)-8,10-diacetyloxy-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 163044262
[(1S,8S,10R,11R)-8,10-diacetyloxy-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 163044263
[(1S,2E,8R,10R,11S)-6-(ethoxymethyl)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
CID 162895191
[(1S,2E,8S,10R,11R)-10,11-dihydroxy-6-(hydroxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
CID 131884803
[8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162897789
[(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 162859491

Frequently Asked Questions

What is the IUPAC name of [(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate (CID 162924080) is [(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)O[C@H]1C[C@H](C)C2=CC(=O)[C@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2.
What is the InChIKey of [(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is AALHLBOYBDTNEN-QYAMTVPHSA-N. The full InChI is InChI=1S/C21H22O9/c1-10-5-15(28-19(25)11(2)8-22)18-13(9-27-12(3)23)20(26)29-16(18)7-21(4)17(24)6-14(10)30-21/h6-7,10,15,22H,2,5,8-9H2,1,3-4H3/t10-,15-,21-/m0/s1.
What are the key properties of [(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate?
[(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 418.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 162924080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).