ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate

C18H28O7 — CID 11725817

IUPACethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(OCC)C[C@@H]21
InChIInChI=1S/C18H28O7/c1-5-20-14(19)8-7-12-11-9-15(21-6-2)24-16(11)17-13(23-12)10-22-18(3,4)25-17/h7-8,11-13,15-17H,5-6,9-10H2,1-4H3/b8-7+/t11-,12-,13-,15?,16-,17-/m1/s1
InChIKeyCRHBNTBBSOAQCL-CBJJABBPSA-N
MW356.42 g/mol
LogP1.79
Rot. Bonds5

About ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate

ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate (PubChem CID 11725817) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate
PubChem CID11725817
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Nameethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(OCC)C[C@@H]21
InChIInChI=1S/C18H28O7/c1-5-20-14(19)8-7-12-11-9-15(21-6-2)24-16(11)17-13(23-12)10-22-18(3,4)25-17/h7-8,11-13,15-17H,5-6,9-10H2,1-4H3/b8-7+/t11-,12-,13-,15?,16-,17-/m1/s1
InChIKeyCRHBNTBBSOAQCL-CBJJABBPSA-N
XLogP1.79
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate (CID 11725817) is ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(OCC)C[C@@H]21.
What is the InChIKey of ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate?
The InChIKey is CRHBNTBBSOAQCL-CBJJABBPSA-N. The full InChI is InChI=1S/C18H28O7/c1-5-20-14(19)8-7-12-11-9-15(21-6-2)24-16(11)17-13(23-12)10-22-18(3,4)25-17/h7-8,11-13,15-17H,5-6,9-10H2,1-4H3/b8-7+/t11-,12-,13-,15?,16-,17-/m1/s1.
What are the key properties of ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate?
ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate has a molecular weight of 356.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate is sourced from PubChem (CID 11725817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).