[(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate

C22H28O8 — CID 70688595

IUPAC[(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@H](C)[C@]2(OC)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
InChIInChI=1S/C22H28O8/c1-12(2)19(24)28-16-9-13(3)22(26-6)8-7-21(5,30-22)10-17-18(16)15(20(25)29-17)11-27-14(4)23/h10,13,16H,1,7-9,11H2,2-6H3/b17-10+/t13-,16+,21-,22+/m1/s1
InChIKeyYWFWDFNNMSZVOA-JXRWWANWSA-N
MW420.46 g/mol
LogP2.73
Rot. Bonds5

About [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate

[(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate (PubChem CID 70688595) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
PubChem CID70688595
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name[(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@H](C)[C@]2(OC)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
InChIInChI=1S/C22H28O8/c1-12(2)19(24)28-16-9-13(3)22(26-6)8-7-21(5,30-22)10-17-18(16)15(20(25)29-17)11-27-14(4)23/h10,13,16H,1,7-9,11H2,2-6H3/b17-10+/t13-,16+,21-,22+/m1/s1
InChIKeyYWFWDFNNMSZVOA-JXRWWANWSA-N
XLogP2.73
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.73
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,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate (CID 70688595) is [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@]2(OC)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2.
What is the InChIKey of [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate?
The InChIKey is YWFWDFNNMSZVOA-JXRWWANWSA-N. The full InChI is InChI=1S/C22H28O8/c1-12(2)19(24)28-16-9-13(3)22(26-6)8-7-21(5,30-22)10-17-18(16)15(20(25)29-17)11-27-14(4)23/h10,13,16H,1,7-9,11H2,2-6H3/b17-10+/t13-,16+,21-,22+/m1/s1.
What are the key properties of [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate?
[(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate has a molecular weight of 420.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 70688595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).