ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate

C12H18O4 — CID 154650169

IUPACethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate
SMILESCCOC(=O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2
InChIInChI=1S/C12H18O4/c1-2-14-11(13)4-8-7-3-9-10(8)6-16-12(9)15-5-7/h7-10,12H,2-6H2,1H3/t7?,8-,9?,10-,12-/m0/s1
InChIKeyJPCLZLVLQPTAQV-DOCOZJCOSA-N
MW226.27 g/mol
LogP1.19
Rot. Bonds3

About ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate

ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate (PubChem CID 154650169) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate
PubChem CID154650169
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate
SMILESCCOC(=O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2
InChIInChI=1S/C12H18O4/c1-2-14-11(13)4-8-7-3-9-10(8)6-16-12(9)15-5-7/h7-10,12H,2-6H2,1H3/t7?,8-,9?,10-,12-/m0/s1
InChIKeyJPCLZLVLQPTAQV-DOCOZJCOSA-N
XLogP1.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate with MolForge

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Related Compounds

2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid
CID 154650166
ethyl 2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetate
CID 118544513
ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride
CID 164544768
ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate
CID 24749107
ethyl 2-[(1S,2S)-2-fluorocyclopropyl]acetate
CID 171935476
ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-yl]acetate
CID 58938909
tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175863008
ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
CID 23240878
ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
CID 58358703
(2-ethoxy-2-oxoethyl) 2-(oxolan-2-yl)acetate
CID 78876031
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
ethyl 2-(2-methyloxolan-3-yl)acetate
CID 118541290

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate?
The IUPAC name of ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate (CID 154650169) is ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate?
The canonical SMILES for ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate is CCOC(=O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2.
What is the InChIKey of ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate?
The InChIKey is JPCLZLVLQPTAQV-DOCOZJCOSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-14-11(13)4-8-7-3-9-10(8)6-16-12(9)15-5-7/h7-10,12H,2-6H2,1H3/t7?,8-,9?,10-,12-/m0/s1.
What are the key properties of ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate?
ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate has a molecular weight of 226.27 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate is sourced from PubChem (CID 154650169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).