1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one

C30H30N2O7 — CID 122446943

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 122446943) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 122446943
• Molecular Formula: C30H30N2O7
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cccnc3=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2cccc(OC)c2)cc1
• InChI: InChI=1S/C30H30N2O7/c1-36-23-14-12-21(13-15-23)30(20-8-4-3-5-9-20,22-10-6-11-24(18-22)37-2)38-19-25-26(33)27(34)28(39-25)32-17-7-16-31-29(32)35/h3-18,25-28,33-34H,19H2,1-2H3/t25-,26-,27-,28-,30?/m1/s1
• InChIKey: TWCTYIOHYGVGMD-DAJQZQKASA-N
• XLogP: 2.89
• TPSA: 112.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	2.89
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 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one (CID 122446943) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cccnc3=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2cccc(OC)c2)cc1.

What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one?

The InChIKey is TWCTYIOHYGVGMD-DAJQZQKASA-N. The full InChI is InChI=1S/C30H30N2O7/c1-36-23-14-12-21(13-15-23)30(20-8-4-3-5-9-20,22-10-6-11-24(18-22)37-2)38-19-25-26(33)27(34)28(39-25)32-17-7-16-31-29(32)35/h3-18,25-28,33-34H,19H2,1-2H3/t25-,26-,27-,28-,30?/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one?

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 530.58 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 122446943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).