1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione

C41H42N2O8 — CID 25228724

About 1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 25228724) has the molecular formula C41H42N2O8 and a molecular weight of 690.79 g/mol. Its IUPAC name is 1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 25228724
• Molecular Formula: C41H42N2O8
• Molecular Weight: 690.79 g/mol
• Exact Mass: 690.29
• IUPAC Name: 1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@]23COCC[C@@]2(OCc2ccccc2)C[C@H](n2cc(C)c(=O)[nH]c2=O)O3)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H42N2O8/c1-29-25-43(38(45)42-37(29)44)36-24-39(49-26-30-10-6-4-7-11-30)22-23-48-27-40(39,51-36)28-50-41(31-12-8-5-9-13-31,32-14-18-34(46-2)19-15-32)33-16-20-35(47-3)21-17-33/h4-21,25,36H,22-24,26-28H2,1-3H3,(H,42,44,45)/t36-,39-,40-/m1/s1
• InChIKey: UDCUZIDWPZSVML-UQLTYJDHSA-N
• XLogP: 5.90
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.79
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
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,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione (CID 25228724) is 1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@]23COCC[C@@]2(OCc2ccccc2)C[C@H](n2cc(C)c(=O)[nH]c2=O)O3)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is UDCUZIDWPZSVML-UQLTYJDHSA-N. The full InChI is InChI=1S/C41H42N2O8/c1-29-25-43(38(45)42-37(29)44)36-24-39(49-26-30-10-6-4-7-11-30)22-23-48-27-40(39,51-36)28-50-41(31-12-8-5-9-13-31,32-14-18-34(46-2)19-15-32)33-16-20-35(47-3)21-17-33/h4-21,25,36H,22-24,26-28H2,1-3H3,(H,42,44,45)/t36-,39-,40-/m1/s1.

What are the key properties of 1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 690.79 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3aR,7aR)-7a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3a-phenylmethoxy-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 25228724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).