ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate

C15H24O7 — CID 627276

IUPACethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate
SMILESCCOC(=O)CC12OC3COC(C)(C)OC3C1OC(C)(C)O2
InChIInChI=1S/C15H24O7/c1-6-17-10(16)7-15-12(21-14(4,5)22-15)11-9(19-15)8-18-13(2,3)20-11/h9,11-12H,6-8H2,1-5H3
InChIKeyKYRHNESPMTWSMR-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.34
Rot. Bonds3

About ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate

ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate (PubChem CID 627276) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate
PubChem CID627276
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Nameethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate
SMILESCCOC(=O)CC12OC3COC(C)(C)OC3C1OC(C)(C)O2
InChIInChI=1S/C15H24O7/c1-6-17-10(16)7-15-12(21-14(4,5)22-15)11-9(19-15)8-18-13(2,3)20-11/h9,11-12H,6-8H2,1-5H3
InChIKeyKYRHNESPMTWSMR-UHFFFAOYSA-N
XLogP1.34
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate with MolForge

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Related Compounds

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Zegnzpmitnpdhg-qridjokksa-
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Dikegulac acid
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ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 11172996

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate?
The IUPAC name of ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate (CID 627276) is ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate.
What is the SMILES notation for ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate?
The canonical SMILES for ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate is CCOC(=O)CC12OC3COC(C)(C)OC3C1OC(C)(C)O2.
What is the InChIKey of ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate?
The InChIKey is KYRHNESPMTWSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7/c1-6-17-10(16)7-15-12(21-14(4,5)22-15)11-9(19-15)8-18-13(2,3)20-11/h9,11-12H,6-8H2,1-5H3.
What are the key properties of ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate?
ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate has a molecular weight of 316.35 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)acetate is sourced from PubChem (CID 627276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).