[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate

C43H46N2O10S — CID 25228925

IUPAC[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate
SMILESC=CC[C@@]1(OCc2ccccc2)C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@]1(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)COS(C)(=O)=O
InChIInChI=1S/C43H46N2O10S/c1-6-25-41(52-28-32-13-9-7-10-14-32)26-38(45-27-31(2)39(46)44-40(45)47)55-42(41,30-54-56(5,48)49)29-53-43(33-15-11-8-12-16-33,34-17-21-36(50-3)22-18-34)35-19-23-37(51-4)24-20-35/h6-24,27,38H,1,25-26,28-30H2,2-5H3,(H,44,46,47)/t38-,41-,42-/m1/s1
InChIKeyFBKVVUUSDGSBJA-XIJDGDAWSA-N
MW782.91 g/mol
LogP6.04
Rot. Bonds17

About [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate

[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate (PubChem CID 25228925) has the molecular formula C43H46N2O10S and a molecular weight of 782.91 g/mol. Its IUPAC name is [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate
PubChem CID25228925
Molecular FormulaC43H46N2O10S
Molecular Weight782.91 g/mol
Exact Mass782.29
IUPAC Name[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate
SMILESC=CC[C@@]1(OCc2ccccc2)C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@]1(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)COS(C)(=O)=O
InChIInChI=1S/C43H46N2O10S/c1-6-25-41(52-28-32-13-9-7-10-14-32)26-38(45-27-31(2)39(46)44-40(45)47)55-42(41,30-54-56(5,48)49)29-53-43(33-15-11-8-12-16-33,34-17-21-36(50-3)22-18-34)35-19-23-37(51-4)24-20-35/h6-24,27,38H,1,25-26,28-30H2,2-5H3,(H,44,46,47)/t38-,41-,42-/m1/s1
InChIKeyFBKVVUUSDGSBJA-XIJDGDAWSA-N
XLogP6.04
TPSA144.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.91
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate with MolForge

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Related Compounds

1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione
CID 25228724
1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione
CID 10746556
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10951948
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22881731
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881
1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 155681132
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15405114
2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid
CID 174071307
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 15374271
1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 167109193
1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15405115

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate (CID 25228925) is [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate is C=CC[C@@]1(OCc2ccccc2)C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@]1(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)COS(C)(=O)=O.
What is the InChIKey of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate?
The InChIKey is FBKVVUUSDGSBJA-XIJDGDAWSA-N. The full InChI is InChI=1S/C43H46N2O10S/c1-6-25-41(52-28-32-13-9-7-10-14-32)26-38(45-27-31(2)39(46)44-40(45)47)55-42(41,30-54-56(5,48)49)29-53-43(33-15-11-8-12-16-33,34-17-21-36(50-3)22-18-34)35-19-23-37(51-4)24-20-35/h6-24,27,38H,1,25-26,28-30H2,2-5H3,(H,44,46,47)/t38-,41-,42-/m1/s1.
What are the key properties of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate?
[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate has a molecular weight of 782.91 g/mol, XLogP of 6.04, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-3-prop-2-enyloxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 25228925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).