[(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C22H26Cl2N2O6 — CID 70399280

IUPAC[(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCCc1cn([C@@H]2CC(OC(C)=O)[C@H](CC[C@H](O)Cc3c(Cl)cccc3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H26Cl2N2O6/c1-3-13-11-26(22(30)25-21(13)29)20-10-19(31-12(2)27)18(32-20)8-7-14(28)9-15-16(23)5-4-6-17(15)24/h4-6,11,14,18-20,28H,3,7-10H2,1-2H3,(H,25,29,30)/t14-,18-,19?,20-/m0/s1
InChIKeyIRCDSDVFKDTOBP-ZHHPSBPMSA-N
MW485.36 g/mol
LogP3.01
Rot. Bonds8

About [(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 70399280) has the molecular formula C22H26Cl2N2O6 and a molecular weight of 485.36 g/mol. Its IUPAC name is [(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID70399280
Molecular FormulaC22H26Cl2N2O6
Molecular Weight485.36 g/mol
Exact Mass484.12
IUPAC Name[(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCCc1cn([C@@H]2CC(OC(C)=O)[C@H](CC[C@H](O)Cc3c(Cl)cccc3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H26Cl2N2O6/c1-3-13-11-26(22(30)25-21(13)29)20-10-19(31-12(2)27)18(32-20)8-7-14(28)9-15-16(23)5-4-6-17(15)24/h4-6,11,14,18-20,28H,3,7-10H2,1-2H3,(H,25,29,30)/t14-,18-,19?,20-/m0/s1
InChIKeyIRCDSDVFKDTOBP-ZHHPSBPMSA-N
XLogP3.01
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 70399280) is [(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CCc1cn([C@@H]2CC(OC(C)=O)[C@H](CC[C@H](O)Cc3c(Cl)cccc3Cl)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is IRCDSDVFKDTOBP-ZHHPSBPMSA-N. The full InChI is InChI=1S/C22H26Cl2N2O6/c1-3-13-11-26(22(30)25-21(13)29)20-10-19(31-12(2)27)18(32-20)8-7-14(28)9-15-16(23)5-4-6-17(15)24/h4-6,11,14,18-20,28H,3,7-10H2,1-2H3,(H,25,29,30)/t14-,18-,19?,20-/m0/s1.
What are the key properties of [(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 485.36 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 70399280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).