[(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate

C22H28O6 — CID 102146993

IUPAC[(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate
SMILESCC(=O)OC12C=C(C)C(=O)[C@@H](O1)[C@H](C(C)C)CCC1=C[C@H](C/C(C)=C\2)OC1=O
InChIInChI=1S/C22H28O6/c1-12(2)18-7-6-16-9-17(26-21(16)25)8-13(3)10-22(27-15(5)23)11-14(4)19(24)20(18)28-22/h9-12,17-18,20H,6-8H2,1-5H3/b13-10-/t17-,18-,20-,22?/m0/s1
InChIKeyQTUAIVLLGUGWHQ-JQOYJHKTSA-N
MW388.46 g/mol
LogP3.41
Rot. Bonds2

About [(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate

[(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate (PubChem CID 102146993) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate.

Molecular Properties

Compound Name[(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate
PubChem CID102146993
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate
SMILESCC(=O)OC12C=C(C)C(=O)[C@@H](O1)[C@H](C(C)C)CCC1=C[C@H](C/C(C)=C\2)OC1=O
InChIInChI=1S/C22H28O6/c1-12(2)18-7-6-16-9-17(26-21(16)25)8-13(3)10-22(27-15(5)23)11-14(4)19(24)20(18)28-22/h9-12,17-18,20H,6-8H2,1-5H3/b13-10-/t17-,18-,20-,22?/m0/s1
InChIKeyQTUAIVLLGUGWHQ-JQOYJHKTSA-N
XLogP3.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate?
The IUPAC name of [(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate (CID 102146993) is [(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate.
What is the SMILES notation for [(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate?
The canonical SMILES for [(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate is CC(=O)OC12C=C(C)C(=O)[C@@H](O1)[C@H](C(C)C)CCC1=C[C@H](C/C(C)=C\2)OC1=O.
What is the InChIKey of [(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate?
The InChIKey is QTUAIVLLGUGWHQ-JQOYJHKTSA-N. The full InChI is InChI=1S/C22H28O6/c1-12(2)18-7-6-16-9-17(26-21(16)25)8-13(3)10-22(27-15(5)23)11-14(4)19(24)20(18)28-22/h9-12,17-18,20H,6-8H2,1-5H3/b13-10-/t17-,18-,20-,22?/m0/s1.
What are the key properties of [(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate?
[(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate has a molecular weight of 388.46 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-propan-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate is sourced from PubChem (CID 102146993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).