(3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile

C33H33N3O7 — CID 22881736

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

(3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile (PubChem CID 22881736) has the molecular formula C33H33N3O7 and a molecular weight of 583.64 g/mol. Its IUPAC name is (3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile.

Molecular Properties

• Compound Name: (3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile
• PubChem CID: 22881736
• Molecular Formula: C33H33N3O7
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.23
• IUPAC Name: (3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile
• SMILES: COc1ccc(C(O[C@@H](CC#N)[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C33H33N3O7/c1-21-20-36(32(39)35-31(21)38)29-19-27(37)30(42-29)28(17-18-34)43-33(22-7-5-4-6-8-22,23-9-13-25(40-2)14-10-23)24-11-15-26(41-3)16-12-24/h4-16,20,27-30,37H,17,19H2,1-3H3,(H,35,38,39)/t27-,28-,29+,30-/m0/s1
• InChIKey: DHCJGXBQVIEKTB-ZXYZSCNASA-N
• XLogP: 3.80
• TPSA: 135.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile?

The IUPAC name of (3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile (CID 22881736) is (3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile.

What is the SMILES notation for (3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile?

The canonical SMILES for (3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile is COc1ccc(C(O[C@@H](CC#N)[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile?

The InChIKey is DHCJGXBQVIEKTB-ZXYZSCNASA-N. The full InChI is InChI=1S/C33H33N3O7/c1-21-20-36(32(39)35-31(21)38)29-19-27(37)30(42-29)28(17-18-34)43-33(22-7-5-4-6-8-22,23-9-13-25(40-2)14-10-23)24-11-15-26(41-3)16-12-24/h4-16,20,27-30,37H,17,19H2,1-3H3,(H,35,38,39)/t27-,28-,29+,30-/m0/s1.

What are the key properties of (3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile?

(3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile has a molecular weight of 583.64 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanenitrile is sourced from PubChem (CID 22881736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).