[(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate

C31H35N3O7 — CID 71114430

About [(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate

[(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate (PubChem CID 71114430) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is [(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
• PubChem CID: 71114430
• Molecular Formula: C31H35N3O7
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.25
• IUPAC Name: [(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
• SMILES: CCCCO[C@@H]1CC[C@@]2(OCc3ccccc3)C1O[C@@H](n1ccc(NC(=O)c3ccccc3)nc1=O)[C@@H]2OC(C)=O
• InChI: InChI=1S/C31H35N3O7/c1-3-4-19-38-24-15-17-31(39-20-22-11-7-5-8-12-22)26(24)41-29(27(31)40-21(2)35)34-18-16-25(33-30(34)37)32-28(36)23-13-9-6-10-14-23/h5-14,16,18,24,26-27,29H,3-4,15,17,19-20H2,1-2H3,(H,32,33,36,37)/t24-,26?,27+,29-,31-/m1/s1
• InChIKey: KZRKVINOCYCCPV-BDKVGOTRSA-N
• XLogP: 4.26
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate?

The IUPAC name of [(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate (CID 71114430) is [(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate?

The canonical SMILES for [(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate is CCCCO[C@@H]1CC[C@@]2(OCc3ccccc3)C1O[C@@H](n1ccc(NC(=O)c3ccccc3)nc1=O)[C@@H]2OC(C)=O.

What is the InChIKey of [(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate?

The InChIKey is KZRKVINOCYCCPV-BDKVGOTRSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-3-4-19-38-24-15-17-31(39-20-22-11-7-5-8-12-22)26(24)41-29(27(31)40-21(2)35)34-18-16-25(33-30(34)37)32-28(36)23-13-9-6-10-14-23/h5-14,16,18,24,26-27,29H,3-4,15,17,19-20H2,1-2H3,(H,32,33,36,37)/t24-,26?,27+,29-,31-/m1/s1.

What are the key properties of [(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate?

[(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate has a molecular weight of 561.64 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate is sourced from PubChem (CID 71114430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).