1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one

C54H52N2O10 — CID 135520332

IUPAC1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)nc3/C=C(/C)O)[C@@H](O)[C@@H]2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C54H52N2O10/c1-36(57)34-48-55-49(58)32-33-56(48)52-50(59)51(66-54(38-14-10-7-11-15-38,41-20-28-45(62-4)29-21-41)42-22-30-46(63-5)31-23-42)47(65-52)35-64-53(37-12-8-6-9-13-37,39-16-24-43(60-2)25-17-39)40-18-26-44(61-3)27-19-40/h6-34,47,50-52,57,59H,35H2,1-5H3/b36-34-/t47-,50+,51-,52-/m1/s1
InChIKeyWNASOHNPFFJZJU-UCNWHZFVSA-N
MW889.01 g/mol
LogP8.84
Rot. Bonds17

About 1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one

1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one (PubChem CID 135520332) has the molecular formula C54H52N2O10 and a molecular weight of 889.01 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one
PubChem CID135520332
Molecular FormulaC54H52N2O10
Molecular Weight889.01 g/mol
Exact Mass888.36
IUPAC Name1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)nc3/C=C(/C)O)[C@@H](O)[C@@H]2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C54H52N2O10/c1-36(57)34-48-55-49(58)32-33-56(48)52-50(59)51(66-54(38-14-10-7-11-15-38,41-20-28-45(62-4)29-21-41)42-22-30-46(63-5)31-23-42)47(65-52)35-64-53(37-12-8-6-9-13-37,39-16-24-43(60-2)25-17-39)40-18-26-44(61-3)27-19-40/h6-34,47,50-52,57,59H,35H2,1-5H3/b36-34-/t47-,50+,51-,52-/m1/s1
InChIKeyWNASOHNPFFJZJU-UCNWHZFVSA-N
XLogP8.84
TPSA139.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.01
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R,4R,5R,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 10010701
(2R,4R,5R,6R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 15693464
4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 14410867
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid
CID 56637004
(2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 14375718
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
N-[1-[(2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 118705340
5-hydroxy-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 618321
(2S,4S,5S,6R)-5-hydroxy-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 102248388
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one?
The IUPAC name of 1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one (CID 135520332) is 1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one?
The canonical SMILES for 1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)nc3/C=C(/C)O)[C@@H](O)[C@@H]2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one?
The InChIKey is WNASOHNPFFJZJU-UCNWHZFVSA-N. The full InChI is InChI=1S/C54H52N2O10/c1-36(57)34-48-55-49(58)32-33-56(48)52-50(59)51(66-54(38-14-10-7-11-15-38,41-20-28-45(62-4)29-21-41)42-22-30-46(63-5)31-23-42)47(65-52)35-64-53(37-12-8-6-9-13-37,39-16-24-43(60-2)25-17-39)40-18-26-44(61-3)27-19-40/h6-34,47,50-52,57,59H,35H2,1-5H3/b36-34-/t47-,50+,51-,52-/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one?
1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one has a molecular weight of 889.01 g/mol, XLogP of 8.84, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one is sourced from PubChem (CID 135520332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).