(E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal

C22H30N2O8 — CID 121487461

IUPAC(E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal
SMILESO=C/C=C/c1cn([C@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N2O8/c25-9-5-6-15-13-24(22(27)23-21(15)26)18-12-16(32-20-8-2-4-11-29-20)17(31-18)14-30-19-7-1-3-10-28-19/h5-6,9,13,16-20H,1-4,7-8,10-12,14H2,(H,23,26,27)/b6-5+/t16-,17+,18+,19?,20?/m0/s1
InChIKeyPTIBMSYAUMTCKC-AOIZJTBBSA-N
MW450.49 g/mol
LogP1.49
Rot. Bonds8

About (E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal

(E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal (PubChem CID 121487461) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is (E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal
PubChem CID121487461
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name(E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal
SMILESO=C/C=C/c1cn([C@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N2O8/c25-9-5-6-15-13-24(22(27)23-21(15)26)18-12-16(32-20-8-2-4-11-29-20)17(31-18)14-30-19-7-1-3-10-28-19/h5-6,9,13,16-20H,1-4,7-8,10-12,14H2,(H,23,26,27)/b6-5+/t16-,17+,18+,19?,20?/m0/s1
InChIKeyPTIBMSYAUMTCKC-AOIZJTBBSA-N
XLogP1.49
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal with MolForge

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Related Compounds

5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(ethoxymethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 88725861
3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24796569
3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24796565
[4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate
CID 24796945
5-[(E)-2-cyclohexylethenyl]-1-[(4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90346499
5-(2-cyclohexylethenyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123725524
[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 25287710
5-methyl-1-[(2R,4R)-4-(oxan-2-yloxy)-5-oxooxolan-2-yl]pyrimidine-2,4-dione
CID 11088184
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100978051
5-ethenyl-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;prop-2-en-1-ol
CID 90785140
[(2R,5R)-3-methoxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 118243159

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal?
The IUPAC name of (E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal (CID 121487461) is (E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal?
The canonical SMILES for (E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal is O=C/C=C/c1cn([C@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)O2)c(=O)[nH]c1=O.
What is the InChIKey of (E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal?
The InChIKey is PTIBMSYAUMTCKC-AOIZJTBBSA-N. The full InChI is InChI=1S/C22H30N2O8/c25-9-5-6-15-13-24(22(27)23-21(15)26)18-12-16(32-20-8-2-4-11-29-20)17(31-18)14-30-19-7-1-3-10-28-19/h5-6,9,13,16-20H,1-4,7-8,10-12,14H2,(H,23,26,27)/b6-5+/t16-,17+,18+,19?,20?/m0/s1.
What are the key properties of (E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal?
(E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal has a molecular weight of 450.49 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal is sourced from PubChem (CID 121487461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).