[(1R,2E,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-methylprop-2-enoate

C21H22O8 — CID 162900341

IUPAC[(1R,2E,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-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@H](C)C2=CC(=O)[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
InChIInChI=1S/C21H22O8/c1-10(2)19(24)27-15-6-11(3)14-7-17(23)21(5,29-14)8-16-18(15)13(20(25)28-16)9-26-12(4)22/h7-8,11,15H,1,6,9H2,2-5H3/b16-8+/t11-,15-,21+/m0/s1
InChIKeyQGSLMVGRLUHZPH-DIGKDBCOSA-N
MW402.40 g/mol
LogP2.06
Rot. Bonds4

About [(1R,2E,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-methylprop-2-enoate

[(1R,2E,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-methylprop-2-enoate (PubChem CID 162900341) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(1R,2E,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-methylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2E,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-methylprop-2-enoate
PubChem CID162900341
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name[(1R,2E,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-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@H](C)C2=CC(=O)[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
InChIInChI=1S/C21H22O8/c1-10(2)19(24)27-15-6-11(3)14-7-17(23)21(5,29-14)8-16-18(15)13(20(25)28-16)9-26-12(4)22/h7-8,11,15H,1,6,9H2,2-5H3/b16-8+/t11-,15-,21+/m0/s1
InChIKeyQGSLMVGRLUHZPH-DIGKDBCOSA-N
XLogP2.06
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2E,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-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,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-methylprop-2-enoate?
The IUPAC name of [(1R,2E,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-methylprop-2-enoate (CID 162900341) is [(1R,2E,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-methylprop-2-enoate.
What is the SMILES notation for [(1R,2E,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-methylprop-2-enoate?
The canonical SMILES for [(1R,2E,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-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C[C@H](C)C2=CC(=O)[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2.
What is the InChIKey of [(1R,2E,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-methylprop-2-enoate?
The InChIKey is QGSLMVGRLUHZPH-DIGKDBCOSA-N. The full InChI is InChI=1S/C21H22O8/c1-10(2)19(24)27-15-6-11(3)14-7-17(23)21(5,29-14)8-16-18(15)13(20(25)28-16)9-26-12(4)22/h7-8,11,15H,1,6,9H2,2-5H3/b16-8+/t11-,15-,21+/m0/s1.
What are the key properties of [(1R,2E,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-methylprop-2-enoate?
[(1R,2E,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-methylprop-2-enoate has a molecular weight of 402.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,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-methylprop-2-enoate is sourced from PubChem (CID 162900341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).