[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate

C22H29F3N2O7 — CID 139611536

IUPAC[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate
SMILESC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(=O)OCCCCCCCC
InChIInChI=1S/C22H29F3N2O7/c1-3-5-6-7-8-9-11-32-21(30)33-14-17-16(31-10-4-2)12-18(34-17)27-13-15(22(23,24)25)19(28)26-20(27)29/h2,13,16-18H,3,5-12,14H2,1H3,(H,26,28,29)/t16-,17+,18+/m0/s1
InChIKeyWEOPESWCTWYGBL-RCCFBDPRSA-N
MW490.48 g/mol
LogP3.38
Rot. Bonds12

About [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate

[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate (PubChem CID 139611536) has the molecular formula C22H29F3N2O7 and a molecular weight of 490.48 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate
PubChem CID139611536
Molecular FormulaC22H29F3N2O7
Molecular Weight490.48 g/mol
Exact Mass490.19
IUPAC Name[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate
SMILESC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(=O)OCCCCCCCC
InChIInChI=1S/C22H29F3N2O7/c1-3-5-6-7-8-9-11-32-21(30)33-14-17-16(31-10-4-2)12-18(34-17)27-13-15(22(23,24)25)19(28)26-20(27)29/h2,13,16-18H,3,5-12,14H2,1H3,(H,26,28,29)/t16-,17+,18+/m0/s1
InChIKeyWEOPESWCTWYGBL-RCCFBDPRSA-N
XLogP3.38
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

decyl [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl carbonate
CID 139611593
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octanoate
CID 139611605
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl hexylsulfanylformate
CID 139653847
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl N-propyl-N-tetradecylcarbamate
CID 139611595
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl methylsulfanylformate
CID 139653759
O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] N-butylcarbamothioate
CID 139653737
1-[(2R,4S,5R)-4-prop-2-ynoxy-5-(tributylsilyloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611651
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl N-cyclohexyl-N-ethylcarbamate
CID 139611558
1-[(2R,4S,5R)-5-(propylsulfanylmethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139653715
1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643393
O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 4-ethylbenzenecarbothioate
CID 139653725
O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate
CID 139653743

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate?
The IUPAC name of [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate (CID 139611536) is [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate.
What is the SMILES notation for [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate?
The canonical SMILES for [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate is C#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(=O)OCCCCCCCC.
What is the InChIKey of [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate?
The InChIKey is WEOPESWCTWYGBL-RCCFBDPRSA-N. The full InChI is InChI=1S/C22H29F3N2O7/c1-3-5-6-7-8-9-11-32-21(30)33-14-17-16(31-10-4-2)12-18(34-17)27-13-15(22(23,24)25)19(28)26-20(27)29/h2,13,16-18H,3,5-12,14H2,1H3,(H,26,28,29)/t16-,17+,18+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate?
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate has a molecular weight of 490.48 g/mol, XLogP of 3.38, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate is sourced from PubChem (CID 139611536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).