[(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate

C29H32N2O8 — CID 176641454

IUPAC[(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(OCc2ccccc2)[C@]2(COCC[C@H]2OCc2ccccc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C29H32N2O8/c1-19-15-31(28(34)30-26(19)33)27-24(38-20(2)32)25(37-17-22-11-7-4-8-12-22)29(39-27)18-35-14-13-23(29)36-16-21-9-5-3-6-10-21/h3-12,15,23-25,27H,13-14,16-18H2,1-2H3,(H,30,33,34)/t23-,24+,25?,27-,29-/m1/s1
InChIKeyUIVDQYGRXKRNDL-HQWCICERSA-N
MW536.58 g/mol
LogP2.64
Rot. Bonds8

About [(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate

[(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate (PubChem CID 176641454) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is [(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate
PubChem CID176641454
Molecular FormulaC29H32N2O8
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Name[(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(OCc2ccccc2)[C@]2(COCC[C@H]2OCc2ccccc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C29H32N2O8/c1-19-15-31(28(34)30-26(19)33)27-24(38-20(2)32)25(37-17-22-11-7-4-8-12-22)29(39-27)18-35-14-13-23(29)36-16-21-9-5-3-6-10-21/h3-12,15,23-25,27H,13-14,16-18H2,1-2H3,(H,30,33,34)/t23-,24+,25?,27-,29-/m1/s1
InChIKeyUIVDQYGRXKRNDL-HQWCICERSA-N
XLogP2.64
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
[(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 88542484
1-[(2R,3S,5S,6R)-4-hydroxy-3-methoxy-9-methyl-6-phenylmethoxy-1-oxa-9-azaspiro[4.5]decan-2-yl]-5-methylpyrimidine-2,4-dione
CID 176641448
[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170172916
[(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 11123163
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
[(2R,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543
5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 135235523
[(2R,3R,4R,5R,9S)-3-acetyloxy-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-1-oxaspiro[4.4]non-6-en-9-yl] acetate
CID 134833669
methyl (2R,3S,4R,5R)-4-acetamido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate
CID 71530006
[(1R,2'R,3'R,4'R,5S,6S)-7-benzyl-2'-(2,4-dioxopyrimidin-1-yl)-4'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-oxolane]-3'-yl] acetate
CID 23582918

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate (CID 176641454) is [(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate is CC(=O)O[C@H]1C(OCc2ccccc2)[C@]2(COCC[C@H]2OCc2ccccc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate?
The InChIKey is UIVDQYGRXKRNDL-HQWCICERSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-19-15-31(28(34)30-26(19)33)27-24(38-20(2)32)25(37-17-22-11-7-4-8-12-22)29(39-27)18-35-14-13-23(29)36-16-21-9-5-3-6-10-21/h3-12,15,23-25,27H,13-14,16-18H2,1-2H3,(H,30,33,34)/t23-,24+,25?,27-,29-/m1/s1.
What are the key properties of [(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate?
[(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate has a molecular weight of 536.58 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate is sourced from PubChem (CID 176641454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).