1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C31H32N2O7 — CID 50989243

IUPAC1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@H]2CO)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(27(19-34)39-28)40-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)/t26-,27-,28+/m0/s1
InChIKeyUDDSFNVDTHTTMK-HZFUHODCSA-N
MW544.60 g/mol
LogP3.52
Rot. Bonds9

About 1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 50989243) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID50989243
Molecular FormulaC31H32N2O7
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Name1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@H]2CO)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(27(19-34)39-28)40-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)/t26-,27-,28+/m0/s1
InChIKeyUDDSFNVDTHTTMK-HZFUHODCSA-N
XLogP3.52
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11556527
[(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium
CID 132562377
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10031919
1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 169068441
1-[[(2S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 10554855
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[(2R,5R)-5-(azidomethyl)-4-trityloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57255631
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinoselenoyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10866145
1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10007969
1-[(2R,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169068427
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 14606960
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 50989243) is 1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@H]2CO)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is UDDSFNVDTHTTMK-HZFUHODCSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(27(19-34)39-28)40-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)/t26-,27-,28+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 544.60 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 50989243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).