ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate

C17H22N2O7 — CID 59052826

IUPACethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate
SMILESCCOC(=O)C[C@]12C[C@]3(O)C[C@H](n4cc(C)c(=O)[nH]c4=O)OC3[C@@]1(O)C2
InChIInChI=1S/C17H22N2O7/c1-3-25-11(20)5-15-7-16(23)4-10(26-13(16)17(15,24)8-15)19-6-9(2)12(21)18-14(19)22/h6,10,13,23-24H,3-5,7-8H2,1-2H3,(H,18,21,22)/t10-,13?,15-,16-,17+/m1/s1
InChIKeyFDEZNBWDWXCJTP-PXNKFRNKSA-N
MW366.37 g/mol
LogP-0.66
Rot. Bonds4

About ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate

ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate (PubChem CID 59052826) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate
PubChem CID59052826
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Nameethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate
SMILESCCOC(=O)C[C@]12C[C@]3(O)C[C@H](n4cc(C)c(=O)[nH]c4=O)OC3[C@@]1(O)C2
InChIInChI=1S/C17H22N2O7/c1-3-25-11(20)5-15-7-16(23)4-10(26-13(16)17(15,24)8-15)19-6-9(2)12(21)18-14(19)22/h6,10,13,23-24H,3-5,7-8H2,1-2H3,(H,18,21,22)/t10-,13?,15-,16-,17+/m1/s1
InChIKeyFDEZNBWDWXCJTP-PXNKFRNKSA-N
XLogP-0.66
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

hexadecyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate
CID 59053093
2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 54257996
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
1-[(2R,4R,5R)-4-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22881706
ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
CID 54108692
methyl (2S,3R,5S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 25061748
methyl (2S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 59278881
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
1-[(2R,4R,5R)-4-(2,2-dimethylpropanoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10639816
1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate (CID 59052826) is ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate is CCOC(=O)C[C@]12C[C@]3(O)C[C@H](n4cc(C)c(=O)[nH]c4=O)OC3[C@@]1(O)C2.
What is the InChIKey of ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate?
The InChIKey is FDEZNBWDWXCJTP-PXNKFRNKSA-N. The full InChI is InChI=1S/C17H22N2O7/c1-3-25-11(20)5-15-7-16(23)4-10(26-13(16)17(15,24)8-15)19-6-9(2)12(21)18-14(19)22/h6,10,13,23-24H,3-5,7-8H2,1-2H3,(H,18,21,22)/t10-,13?,15-,16-,17+/m1/s1.
What are the key properties of ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate?
ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate has a molecular weight of 366.37 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate is sourced from PubChem (CID 59052826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).