(3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate

C17H18O6 — CID 604345

IUPAC(3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate
SMILESCC(=O)OC1c2occ(C)c2C2C=C(CCC3OC31C)C(=O)O2
InChIInChI=1S/C17H18O6/c1-8-7-20-14-13(8)11-6-10(16(19)22-11)4-5-12-17(3,23-12)15(14)21-9(2)18/h6-7,11-12,15H,4-5H2,1-3H3
InChIKeyYLGLAOLTWCNDOX-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.67
Rot. Bonds1

About (3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate

(3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate (PubChem CID 604345) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is (3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate.

Molecular Properties

Compound Name(3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate
PubChem CID604345
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name(3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate
SMILESCC(=O)OC1c2occ(C)c2C2C=C(CCC3OC31C)C(=O)O2
InChIInChI=1S/C17H18O6/c1-8-7-20-14-13(8)11-6-10(16(19)22-11)4-5-12-17(3,23-12)15(14)21-9(2)18/h6-7,11-12,15H,4-5H2,1-3H3
InChIKeyYLGLAOLTWCNDOX-UHFFFAOYSA-N
XLogP2.67
TPSA78.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate?
The IUPAC name of (3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate (CID 604345) is (3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate.
What is the SMILES notation for (3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate?
The canonical SMILES for (3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate is CC(=O)OC1c2occ(C)c2C2C=C(CCC3OC31C)C(=O)O2.
What is the InChIKey of (3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate?
The InChIKey is YLGLAOLTWCNDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-8-7-20-14-13(8)11-6-10(16(19)22-11)4-5-12-17(3,23-12)15(14)21-9(2)18/h6-7,11-12,15H,4-5H2,1-3H3.
What are the key properties of (3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate?
(3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate has a molecular weight of 318.33 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate is sourced from PubChem (CID 604345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).