[(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C34H34N2O10 — CID 11181184

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H34N2O10/c1-21(37)44-30-28(46-32(31(30)45-22(2)38)36-19-18-29(39)35-33(36)40)20-43-34(23-8-6-5-7-9-23,24-10-14-26(41-3)15-11-24)25-12-16-27(42-4)17-13-25/h5-19,28,30-32H,20H2,1-4H3,(H,35,39,40)/t28-,30-,31-,32-/m1/s1
InChIKeyROCOYRMZDBRGQZ-PYTKSMOKSA-N
MW630.65 g/mol
LogP3.32
Rot. Bonds11

About [(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 11181184) has the molecular formula C34H34N2O10 and a molecular weight of 630.65 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID11181184
Molecular FormulaC34H34N2O10
Molecular Weight630.65 g/mol
Exact Mass630.22
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H34N2O10/c1-21(37)44-30-28(46-32(31(30)45-22(2)38)36-19-18-29(39)35-33(36)40)20-43-34(23-8-6-5-7-9-23,24-10-14-26(41-3)15-11-24)25-12-16-27(42-4)17-13-25/h5-19,28,30-32H,20H2,1-4H3,(H,35,39,40)/t28-,30-,31-,32-/m1/s1
InChIKeyROCOYRMZDBRGQZ-PYTKSMOKSA-N
XLogP3.32
TPSA144.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.65
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 11181184) is [(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is ROCOYRMZDBRGQZ-PYTKSMOKSA-N. The full InChI is InChI=1S/C34H34N2O10/c1-21(37)44-30-28(46-32(31(30)45-22(2)38)36-19-18-29(39)35-33(36)40)20-43-34(23-8-6-5-7-9-23,24-10-14-26(41-3)15-11-24)25-12-16-27(42-4)17-13-25/h5-19,28,30-32H,20H2,1-4H3,(H,35,39,40)/t28-,30-,31-,32-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 630.65 g/mol, XLogP of 3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 11181184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).