tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate

C15H20N2O7 — CID 10640873

IUPACtert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate
SMILESCC(C)(C)OC(=O)/C=C1/[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C15H20N2O7/c1-15(2,3)24-11(20)6-8-12(21)9(7-18)23-13(8)17-5-4-10(19)16-14(17)22/h4-6,9,12-13,18,21H,7H2,1-3H3,(H,16,19,22)/b8-6+/t9-,12+,13-/m1/s1
InChIKeyICKLHVPCECUTNU-DLLCJJIQSA-N
MW340.33 g/mol
LogP-0.94
Rot. Bonds3

About tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate

tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate (PubChem CID 10640873) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate
PubChem CID10640873
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Nametert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate
SMILESCC(C)(C)OC(=O)/C=C1/[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C15H20N2O7/c1-15(2,3)24-11(20)6-8-12(21)9(7-18)23-13(8)17-5-4-10(19)16-14(17)22/h4-6,9,12-13,18,21H,7H2,1-3H3,(H,16,19,22)/b8-6+/t9-,12+,13-/m1/s1
InChIKeyICKLHVPCECUTNU-DLLCJJIQSA-N
XLogP-0.94
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3Z,4S,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10038116
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 10354357
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-prop-1-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57224035

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate?
The IUPAC name of tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate (CID 10640873) is tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate.
What is the SMILES notation for tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate?
The canonical SMILES for tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate is CC(C)(C)OC(=O)/C=C1/[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O.
What is the InChIKey of tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate?
The InChIKey is ICKLHVPCECUTNU-DLLCJJIQSA-N. The full InChI is InChI=1S/C15H20N2O7/c1-15(2,3)24-11(20)6-8-12(21)9(7-18)23-13(8)17-5-4-10(19)16-14(17)22/h4-6,9,12-13,18,21H,7H2,1-3H3,(H,16,19,22)/b8-6+/t9-,12+,13-/m1/s1.
What are the key properties of tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate?
tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate has a molecular weight of 340.33 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-[(2R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-ylidene]acetate is sourced from PubChem (CID 10640873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).