ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate

C17H22O5 — CID 135012327

IUPACethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate
SMILESCCOC(=O)C[C@H]1COc2cccc3c2[C@@H]1C[C@@H](OCC)O3
InChIInChI=1S/C17H22O5/c1-3-19-15(18)8-11-10-21-13-6-5-7-14-17(13)12(11)9-16(22-14)20-4-2/h5-7,11-12,16H,3-4,8-10H2,1-2H3/t11-,12+,16-/m0/s1
InChIKeySXNGTQKDZVJZRJ-OZVIIMIRSA-N
MW306.36 g/mol
LogP2.88
Rot. Bonds5

About ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate

ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate (PubChem CID 135012327) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate
PubChem CID135012327
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Nameethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate
SMILESCCOC(=O)C[C@H]1COc2cccc3c2[C@@H]1C[C@@H](OCC)O3
InChIInChI=1S/C17H22O5/c1-3-19-15(18)8-11-10-21-13-6-5-7-14-17(13)12(11)9-16(22-14)20-4-2/h5-7,11-12,16H,3-4,8-10H2,1-2H3/t11-,12+,16-/m0/s1
InChIKeySXNGTQKDZVJZRJ-OZVIIMIRSA-N
XLogP2.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-(5-fluoro-3,4-dihydro-2H-chromen-4-yl)acetate
CID 165145944
ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate
CID 165145553
ethyl 2-[2-(2,3-difluoro-4-hydroxyphenyl)cyclopropyl]acetate
CID 20817473
ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoate
CID 644376
ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
CID 6358638
ethyl 2-[2-(2-fluoro-4-hydroxyphenyl)cyclopropyl]acetate
CID 58566544
ethyl 2-[2-(2,3-difluoro-4-methoxyphenyl)cyclopropyl]acetate
CID 20817474
(3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene
CID 131849067
(3S,5R)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene
CID 45094518
ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 139805610
ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate
CID 64614174
ethyl 2-[(1R,2R)-2-phenylcyclopentyl]acetate
CID 141490917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate?
The IUPAC name of ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate (CID 135012327) is ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate is CCOC(=O)C[C@H]1COc2cccc3c2[C@@H]1C[C@@H](OCC)O3.
What is the InChIKey of ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate?
The InChIKey is SXNGTQKDZVJZRJ-OZVIIMIRSA-N. The full InChI is InChI=1S/C17H22O5/c1-3-19-15(18)8-11-10-21-13-6-5-7-14-17(13)12(11)9-16(22-14)20-4-2/h5-7,11-12,16H,3-4,8-10H2,1-2H3/t11-,12+,16-/m0/s1.
What are the key properties of ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate?
ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate has a molecular weight of 306.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,5R,7S)-7-ethoxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl]acetate is sourced from PubChem (CID 135012327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).