1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione

C54H52N2O9 — CID 156903631

IUPAC1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione
SMILESC=C1[C@@H](n2ccc(=O)[nH]c2=O)C[C@H](OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@]1(CO)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C54H52N2O9/c1-37-48(56-33-32-50(58)55-51(56)59)34-49(65-54(39-14-10-7-11-15-39,42-20-28-46(62-4)29-21-42)43-22-30-47(63-5)31-23-43)52(37,35-57)36-64-53(38-12-8-6-9-13-38,40-16-24-44(60-2)25-17-40)41-18-26-45(61-3)27-19-41/h6-33,48-49,57H,1,34-36H2,2-5H3,(H,55,58,59)/t48-,49-,52-/m0/s1
InChIKeyGDLZFBSJWVLKBK-UTKVXIIXSA-N
MW873.02 g/mol
LogP8.44
Rot. Bonds17

About 1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione

1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione (PubChem CID 156903631) has the molecular formula C54H52N2O9 and a molecular weight of 873.02 g/mol. Its IUPAC name is 1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione
PubChem CID156903631
Molecular FormulaC54H52N2O9
Molecular Weight873.02 g/mol
Exact Mass872.37
IUPAC Name1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione
SMILESC=C1[C@@H](n2ccc(=O)[nH]c2=O)C[C@H](OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@]1(CO)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C54H52N2O9/c1-37-48(56-33-32-50(58)55-51(56)59)34-49(65-54(39-14-10-7-11-15-39,42-20-28-46(62-4)29-21-42)43-22-30-47(63-5)31-23-43)52(37,35-57)36-64-53(38-12-8-6-9-13-38,40-16-24-44(60-2)25-17-40)41-18-26-45(61-3)27-19-41/h6-33,48-49,57H,1,34-36H2,2-5H3,(H,55,58,59)/t48-,49-,52-/m0/s1
InChIKeyGDLZFBSJWVLKBK-UTKVXIIXSA-N
XLogP8.44
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.02
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione
CID 155680968
1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 169068441
1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione
CID 156647136
1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 58388672
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 175678020
1-[(5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 146157216
1-[(2R,3R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 102439160
1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 66797416

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione (CID 156903631) is 1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione is C=C1[C@@H](n2ccc(=O)[nH]c2=O)C[C@H](OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@]1(CO)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione?
The InChIKey is GDLZFBSJWVLKBK-UTKVXIIXSA-N. The full InChI is InChI=1S/C54H52N2O9/c1-37-48(56-33-32-50(58)55-51(56)59)34-49(65-54(39-14-10-7-11-15-39,42-20-28-46(62-4)29-21-42)43-22-30-47(63-5)31-23-43)52(37,35-57)36-64-53(38-12-8-6-9-13-38,40-16-24-44(60-2)25-17-40)41-18-26-45(61-3)27-19-41/h6-33,48-49,57H,1,34-36H2,2-5H3,(H,55,58,59)/t48-,49-,52-/m0/s1.
What are the key properties of 1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione?
1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione has a molecular weight of 873.02 g/mol, XLogP of 8.44, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 156903631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).