ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate

C17H24O4 — CID 135013293

IUPACethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate
SMILESCCOC(=O)CC1O[C@@H]2CC[C@@H]3OC4C5CCC(C14)C2C53
InChIInChI=1S/C17H24O4/c1-2-19-13(18)7-12-16-8-3-4-9-15-11(21-17(9)16)6-5-10(20-12)14(8)15/h8-12,14-17H,2-7H2,1H3/t8?,9?,10-,11+,12?,14?,15?,16?,17?/m1/s1
InChIKeyYIRSOPWRLBJOQV-YJRNFISWSA-N
MW292.38 g/mol
LogP2.16
Rot. Bonds3

About ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate

ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate (PubChem CID 135013293) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate
PubChem CID135013293
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate
SMILESCCOC(=O)CC1O[C@@H]2CC[C@@H]3OC4C5CCC(C14)C2C53
InChIInChI=1S/C17H24O4/c1-2-19-13(18)7-12-16-8-3-4-9-15-11(21-17(9)16)6-5-10(20-12)14(8)15/h8-12,14-17H,2-7H2,1H3/t8?,9?,10-,11+,12?,14?,15?,16?,17?/m1/s1
InChIKeyYIRSOPWRLBJOQV-YJRNFISWSA-N
XLogP2.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(3R,5S,12R)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate
CID 135013294
ethyl 2-[(3R,5S)-4,18-dioxahexacyclo[10.5.1.02,15.05,14.06,11.013,17]octadeca-6,8,10-trien-3-yl]acetate
CID 135013602
ethyl 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate
CID 102283467
ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
CID 23240878
ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate
CID 15416995
ethyl 2-[6-(2-hydroxyethyl)-3-methyloxan-2-yl]acetate
CID 72956551
ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate
CID 53317377
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-yl]acetate
CID 58938909
ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
CID 101432607
ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate
CID 10827947
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate?
The IUPAC name of ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate (CID 135013293) is ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate is CCOC(=O)CC1O[C@@H]2CC[C@@H]3OC4C5CCC(C14)C2C53.
What is the InChIKey of ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate?
The InChIKey is YIRSOPWRLBJOQV-YJRNFISWSA-N. The full InChI is InChI=1S/C17H24O4/c1-2-19-13(18)7-12-16-8-3-4-9-15-11(21-17(9)16)6-5-10(20-12)14(8)15/h8-12,14-17H,2-7H2,1H3/t8?,9?,10-,11+,12?,14?,15?,16?,17?/m1/s1.
What are the key properties of ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate?
ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate has a molecular weight of 292.38 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate is sourced from PubChem (CID 135013293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).