1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one

C27H36N2O6S — CID 89361595

IUPAC1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCCCOC[C@@]12CO[C@@H](C1OCCCC)[C@H](n1cc(C)c(=O)n(C(=O)c3ccc(C)cc3)c1=S)O2
InChIInChI=1S/C27H36N2O6S/c1-5-7-13-32-16-27-17-34-21(22(27)33-14-8-6-2)25(35-27)28-15-19(4)23(30)29(26(28)36)24(31)20-11-9-18(3)10-12-20/h9-12,15,21-22,25H,5-8,13-14,16-17H2,1-4H3/t21-,22?,25+,27+/m0/s1
InChIKeyIZVANHNOIYPAQJ-GTZUYRIWSA-N
MW516.66 g/mol
LogP4.35
Rot. Bonds11

About 1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one

1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 89361595) has the molecular formula C27H36N2O6S and a molecular weight of 516.66 g/mol. Its IUPAC name is 1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID89361595
Molecular FormulaC27H36N2O6S
Molecular Weight516.66 g/mol
Exact Mass516.23
IUPAC Name1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCCCOC[C@@]12CO[C@@H](C1OCCCC)[C@H](n1cc(C)c(=O)n(C(=O)c3ccc(C)cc3)c1=S)O2
InChIInChI=1S/C27H36N2O6S/c1-5-7-13-32-16-27-17-34-21(22(27)33-14-8-6-2)25(35-27)28-15-19(4)23(30)29(26(28)36)24(31)20-11-9-18(3)10-12-20/h9-12,15,21-22,25H,5-8,13-14,16-17H2,1-4H3/t21-,22?,25+,27+/m0/s1
InChIKeyIZVANHNOIYPAQJ-GTZUYRIWSA-N
XLogP4.35
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one (CID 89361595) is 1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one is CCCCOC[C@@]12CO[C@@H](C1OCCCC)[C@H](n1cc(C)c(=O)n(C(=O)c3ccc(C)cc3)c1=S)O2.
What is the InChIKey of 1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is IZVANHNOIYPAQJ-GTZUYRIWSA-N. The full InChI is InChI=1S/C27H36N2O6S/c1-5-7-13-32-16-27-17-34-21(22(27)33-14-8-6-2)25(35-27)28-15-19(4)23(30)29(26(28)36)24(31)20-11-9-18(3)10-12-20/h9-12,15,21-22,25H,5-8,13-14,16-17H2,1-4H3/t21-,22?,25+,27+/m0/s1.
What are the key properties of 1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one?
1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 516.66 g/mol, XLogP of 4.35, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 89361595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).