[(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate

C39H48NO11P — CID 154592611

IUPAC[(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate
SMILES[C-]#[N+]CCOP(OCC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OCC)OC[C@H]1OCCC1OC(=O)CCC(C)=O
InChIInChI=1S/C39H48NO11P/c1-6-45-35(27-49-52(48-25-23-40-3)50-28-37-36(22-24-46-37)51-38(42)21-12-29(2)41)26-47-39(30-10-8-7-9-11-30,31-13-17-33(43-4)18-14-31)32-15-19-34(44-5)20-16-32/h7-11,13-20,35-37H,6,12,21-28H2,1-2,4-5H3/t35?,36?,37-,52?/m1/s1
InChIKeyDGUBASSXHPVYHY-RAIRKTBMSA-N
MW737.78 g/mol
LogP6.68
Rot. Bonds23

About [(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate

[(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate (PubChem CID 154592611) has the molecular formula C39H48NO11P and a molecular weight of 737.78 g/mol. Its IUPAC name is [(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate
PubChem CID154592611
Molecular FormulaC39H48NO11P
Molecular Weight737.78 g/mol
Exact Mass737.30
IUPAC Name[(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate
SMILES[C-]#[N+]CCOP(OCC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OCC)OC[C@H]1OCCC1OC(=O)CCC(C)=O
InChIInChI=1S/C39H48NO11P/c1-6-45-35(27-49-52(48-25-23-40-3)50-28-37-36(22-24-46-37)51-38(42)21-12-29(2)41)26-47-39(30-10-8-7-9-11-30,31-13-17-33(43-4)18-14-31)32-15-19-34(44-5)20-16-32/h7-11,13-20,35-37H,6,12,21-28H2,1-2,4-5H3/t35?,36?,37-,52?/m1/s1
InChIKeyDGUBASSXHPVYHY-RAIRKTBMSA-N
XLogP6.68
TPSA121.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.78
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5S)-2-[[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-tritiooxolan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 89043039
3-[[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170213639
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 85448574
[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate
CID 165073699
[[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate
CID 101112085
N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide
CID 165002158
CID 169008170
CID 169008170
3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10189291
4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid
CID 59114129
N-[6-[2-[3-acetamido-6-[2-[3-acetamido-6-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxymethyl]-4,5-dimethyloxan-2-yl]oxyethoxymethyl]-4,5-dimethyloxan-2-yl]oxyethoxymethyl]-4,5-dimethyl-2-propoxyoxan-3-yl]acetamide;N-[6-[2-[3-acetamido-6-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxymethyl]-4,5-dimethyloxan-2-yl]oxyethoxymethyl]-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4,5-dimethyloxan-3-yl]acetamide;[6-[2-[3-benzoyloxy-6-[2-[3-benzoyloxy-6-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxymethyl]-4,5-dimethyloxan-2-yl]oxyethoxymethyl]-4,5-dimethyloxan-2-yl]oxyethoxymethyl]-4,5-dimethyl-2-propoxyoxan-3-yl] benzoate;[6-[2-[3-benzoyloxy-6-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxymethyl]-4,5-dimethyloxan-2-yl]oxyethoxymethyl]-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 165106671
[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate
CID 118483571
[(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 99667495

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate (CID 154592611) is [(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate is [C-]#[N+]CCOP(OCC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OCC)OC[C@H]1OCCC1OC(=O)CCC(C)=O.
What is the InChIKey of [(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate?
The InChIKey is DGUBASSXHPVYHY-RAIRKTBMSA-N. The full InChI is InChI=1S/C39H48NO11P/c1-6-45-35(27-49-52(48-25-23-40-3)50-28-37-36(22-24-46-37)51-38(42)21-12-29(2)41)26-47-39(30-10-8-7-9-11-30,31-13-17-33(43-4)18-14-31)32-15-19-34(44-5)20-16-32/h7-11,13-20,35-37H,6,12,21-28H2,1-2,4-5H3/t35?,36?,37-,52?/m1/s1.
What are the key properties of [(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate?
[(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate has a molecular weight of 737.78 g/mol, XLogP of 6.68, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-ethoxypropoxy]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 154592611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).