[(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate

C40H31N3O11 — CID 90865034

IUPAC[(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)COC(n2cc(CCN3C(=O)c4ccccc4C3=O)c(=O)[nH]c2=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H31N3O11/c44-33-27(20-21-42-34(45)28-18-10-11-19-29(28)35(42)46)22-43(40(50)41-33)36-32(54-39(49)26-16-8-3-9-17-26)31(53-38(48)25-14-6-2-7-15-25)30(23-51-36)52-37(47)24-12-4-1-5-13-24/h1-19,22,30-32,36H,20-21,23H2,(H,41,44,50)/t30-,31-,32-,36?/m1/s1
InChIKeyCNWPNQFMEOFNOV-KHNYTTGZSA-N
MW729.70 g/mol
LogP3.58
Rot. Bonds10

About [(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate

[(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate (PubChem CID 90865034) has the molecular formula C40H31N3O11 and a molecular weight of 729.70 g/mol. Its IUPAC name is [(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate
PubChem CID90865034
Molecular FormulaC40H31N3O11
Molecular Weight729.70 g/mol
Exact Mass729.20
IUPAC Name[(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)COC(n2cc(CCN3C(=O)c4ccccc4C3=O)c(=O)[nH]c2=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H31N3O11/c44-33-27(20-21-42-34(45)28-18-10-11-19-29(28)35(42)46)22-43(40(50)41-33)36-32(54-39(49)26-16-8-3-9-17-26)31(53-38(48)25-14-6-2-7-15-25)30(23-51-36)52-37(47)24-12-4-1-5-13-24/h1-19,22,30-32,36H,20-21,23H2,(H,41,44,50)/t30-,31-,32-,36?/m1/s1
InChIKeyCNWPNQFMEOFNOV-KHNYTTGZSA-N
XLogP3.58
TPSA180.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.70
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate?
The IUPAC name of [(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate (CID 90865034) is [(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate?
The canonical SMILES for [(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate is O=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)COC(n2cc(CCN3C(=O)c4ccccc4C3=O)c(=O)[nH]c2=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate?
The InChIKey is CNWPNQFMEOFNOV-KHNYTTGZSA-N. The full InChI is InChI=1S/C40H31N3O11/c44-33-27(20-21-42-34(45)28-18-10-11-19-29(28)35(42)46)22-43(40(50)41-33)36-32(54-39(49)26-16-8-3-9-17-26)31(53-38(48)25-14-6-2-7-15-25)30(23-51-36)52-37(47)24-12-4-1-5-13-24/h1-19,22,30-32,36H,20-21,23H2,(H,41,44,50)/t30-,31-,32-,36?/m1/s1.
What are the key properties of [(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate?
[(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate has a molecular weight of 729.70 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4,5-dibenzoyloxy-6-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2,4-dioxopyrimidin-1-yl]oxan-3-yl] benzoate is sourced from PubChem (CID 90865034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).