1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea

C42H42N2O6 — CID 102319576

About 1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea

1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea (PubChem CID 102319576) has the molecular formula C42H42N2O6 and a molecular weight of 670.81 g/mol. Its IUPAC name is 1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea
• PubChem CID: 102319576
• Molecular Formula: C42H42N2O6
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.30
• IUPAC Name: 1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea
• SMILES: CC1(C)O[C@H]2O[C@H]([C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)Nc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
• InChI: InChI=1S/C42H42N2O6/c1-41(2)49-38-37(46-28-30-18-8-3-9-19-30)36(48-39(38)50-41)35(44-40(45)43-34-26-16-7-17-27-34)29-47-42(31-20-10-4-11-21-31,32-22-12-5-13-23-32)33-24-14-6-15-25-33/h3-27,35-39H,28-29H2,1-2H3,(H2,43,44,45)/t35-,36-,37+,38-,39-/m1/s1
• InChIKey: UKUCYSXTZIDMPV-GFRPZHATSA-N
• XLogP: 7.65
• TPSA: 87.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea?

The IUPAC name of 1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea (CID 102319576) is 1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea.

What is the SMILES notation for 1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea?

The canonical SMILES for 1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea is CC1(C)O[C@H]2O[C@H]([C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)Nc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.

What is the InChIKey of 1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea?

The InChIKey is UKUCYSXTZIDMPV-GFRPZHATSA-N. The full InChI is InChI=1S/C42H42N2O6/c1-41(2)49-38-37(46-28-30-18-8-3-9-19-30)36(48-39(38)50-41)35(44-40(45)43-34-26-16-7-17-27-34)29-47-42(31-20-10-4-11-21-31,32-22-12-5-13-23-32)33-24-14-6-15-25-33/h3-27,35-39H,28-29H2,1-2H3,(H2,43,44,45)/t35-,36-,37+,38-,39-/m1/s1.

What are the key properties of 1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea?

1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea has a molecular weight of 670.81 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea is sourced from PubChem (CID 102319576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).