[(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

C29H31N3O8 — CID 23582918

IUPAC[(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
SMILESCC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@]2(COC[C@H]3C[C@@H]2N(Cc2ccccc2)O3)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H31N3O8/c1-19(33)38-25-26(37-16-21-10-6-3-7-11-21)29(39-27(25)31-13-12-24(34)30-28(31)35)18-36-17-22-14-23(29)32(40-22)15-20-8-4-2-5-9-20/h2-13,22-23,25-27H,14-18H2,1H3,(H,30,34,35)/t22-,23+,25-,26-,27-,29-/m1/s1
InChIKeyLHGKSFAHWNEPFL-PZGZPAGRSA-N
MW549.58 g/mol
LogP1.93
Rot. Bonds7

About [(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

[(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 (PubChem CID 23582918) has the molecular formula C29H31N3O8 and a molecular weight of 549.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23582918
Molecular FormulaC29H31N3O8
Molecular Weight549.58 g/mol
Exact Mass549.21
IUPAC Name[(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
SMILESCC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@]2(COC[C@H]3C[C@@H]2N(Cc2ccccc2)O3)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H31N3O8/c1-19(33)38-25-26(37-16-21-10-6-3-7-11-21)29(39-27(25)31-13-12-24(34)30-28(31)35)18-36-17-22-14-23(29)32(40-22)15-20-8-4-2-5-9-20/h2-13,22-23,25-27H,14-18H2,1H3,(H,30,34,35)/t22-,23+,25-,26-,27-,29-/m1/s1
InChIKeyLHGKSFAHWNEPFL-PZGZPAGRSA-N
XLogP1.93
TPSA121.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
(1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 139090986
[(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
1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 177248449
[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170172916
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
[(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 102413502
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
[(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate
CID 70169308
methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate
CID 135012486
[(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 88542484

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@]2(COC[C@H]3C[C@@H]2N(Cc2ccccc2)O3)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is LHGKSFAHWNEPFL-PZGZPAGRSA-N. The full InChI is InChI=1S/C29H31N3O8/c1-19(33)38-25-26(37-16-21-10-6-3-7-11-21)29(39-27(25)31-13-12-24(34)30-28(31)35)18-36-17-22-14-23(29)32(40-22)15-20-8-4-2-5-9-20/h2-13,22-23,25-27H,14-18H2,1H3,(H,30,34,35)/t22-,23+,25-,26-,27-,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 549.58 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23582918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).