1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione

C40H52N2O10Si — CID 155680972

About 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione

1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione (PubChem CID 155680972) has the molecular formula C40H52N2O10Si and a molecular weight of 748.95 g/mol. Its IUPAC name is 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 155680972
• Molecular Formula: C40H52N2O10Si
• Molecular Weight: 748.95 g/mol
• Exact Mass: 748.34
• IUPAC Name: 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@@]2(CO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H](n3ccc(=O)[nH]c3=O)C(O)OC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H52N2O10Si/c1-26(2)53(27(3)4,28(5)6)50-25-39(37(45)51-36(44)35(52-39)42-23-22-34(43)41-38(42)46)24-49-40(29-12-10-9-11-13-29,30-14-18-32(47-7)19-15-30)31-16-20-33(48-8)21-17-31/h9-23,26-28,35-37,44-45H,24-25H2,1-8H3,(H,41,43,46)/t35-,36?,37?,39+/m1/s1
• InChIKey: NAEVYHBODZLDIP-KIDVUINASA-N
• XLogP: 5.68
• TPSA: 150.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.95
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione (CID 155680972) is 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@@]2(CO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H](n3ccc(=O)[nH]c3=O)C(O)OC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione?

The InChIKey is NAEVYHBODZLDIP-KIDVUINASA-N. The full InChI is InChI=1S/C40H52N2O10Si/c1-26(2)53(27(3)4,28(5)6)50-25-39(37(45)51-36(44)35(52-39)42-23-22-34(43)41-38(42)46)24-49-40(29-12-10-9-11-13-29,30-14-18-32(47-7)19-15-30)31-16-20-33(48-8)21-17-31/h9-23,26-28,35-37,44-45H,24-25H2,1-8H3,(H,41,43,46)/t35-,36?,37?,39+/m1/s1.

What are the key properties of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione?

1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione has a molecular weight of 748.95 g/mol, XLogP of 5.68, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 155680972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).