[(1S,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] 3-methylbut-2-enoate

C22H24O8 — CID 162842187

IUPAC[(1S,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] 3-methylbut-2-enoate
SMILESCC(=O)OCC1=C2/C(=C\[C@]3(C)OC(=CC3=O)[C@@H](C)C[C@@H]2OC(=O)C=C(C)C)OC1=O
InChIInChI=1S/C22H24O8/c1-11(2)6-19(25)28-16-7-12(3)15-8-18(24)22(5,30-15)9-17-20(16)14(21(26)29-17)10-27-13(4)23/h6,8-9,12,16H,7,10H2,1-5H3/b17-9+/t12-,16-,22-/m0/s1
InChIKeyYTEYHONRQJVJGB-KHICZHDSSA-N
MW416.43 g/mol
LogP2.45
Rot. Bonds4

About [(1S,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] 3-methylbut-2-enoate

[(1S,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] 3-methylbut-2-enoate (PubChem CID 162842187) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is [(1S,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] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,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] 3-methylbut-2-enoate
PubChem CID162842187
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name[(1S,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] 3-methylbut-2-enoate
SMILESCC(=O)OCC1=C2/C(=C\[C@]3(C)OC(=CC3=O)[C@@H](C)C[C@@H]2OC(=O)C=C(C)C)OC1=O
InChIInChI=1S/C22H24O8/c1-11(2)6-19(25)28-16-7-12(3)15-8-18(24)22(5,30-15)9-17-20(16)14(21(26)29-17)10-27-13(4)23/h6,8-9,12,16H,7,10H2,1-5H3/b17-9+/t12-,16-,22-/m0/s1
InChIKeyYTEYHONRQJVJGB-KHICZHDSSA-N
XLogP2.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.45
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 [(1S,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] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,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] 3-methylbut-2-enoate?
The IUPAC name of [(1S,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] 3-methylbut-2-enoate (CID 162842187) is [(1S,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] 3-methylbut-2-enoate.
What is the SMILES notation for [(1S,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] 3-methylbut-2-enoate?
The canonical SMILES for [(1S,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] 3-methylbut-2-enoate is CC(=O)OCC1=C2/C(=C\[C@]3(C)OC(=CC3=O)[C@@H](C)C[C@@H]2OC(=O)C=C(C)C)OC1=O.
What is the InChIKey of [(1S,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] 3-methylbut-2-enoate?
The InChIKey is YTEYHONRQJVJGB-KHICZHDSSA-N. The full InChI is InChI=1S/C22H24O8/c1-11(2)6-19(25)28-16-7-12(3)15-8-18(24)22(5,30-15)9-17-20(16)14(21(26)29-17)10-27-13(4)23/h6,8-9,12,16H,7,10H2,1-5H3/b17-9+/t12-,16-,22-/m0/s1.
What are the key properties of [(1S,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] 3-methylbut-2-enoate?
[(1S,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] 3-methylbut-2-enoate has a molecular weight of 416.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,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] 3-methylbut-2-enoate is sourced from PubChem (CID 162842187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).