1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione

C52H56N4O12 — CID 139092300

About 1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 139092300) has the molecular formula C52H56N4O12 and a molecular weight of 929.04 g/mol. Its IUPAC name is 1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 139092300
• Molecular Formula: C52H56N4O12
• Molecular Weight: 929.04 g/mol
• Exact Mass: 928.39
• IUPAC Name: 1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@@H]2O[C@@H]3[C@H](OCc4ccccc4)CC[C@]3(OCc3ccccc3)[C@H]2O)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@@H]3[C@H](OCc4ccccc4)CC[C@]3(OCc3ccccc3)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/2C26H28N2O6/c2*1-17-14-28(25(31)27-23(17)30)24-21(29)26(33-16-19-10-6-3-7-11-19)13-12-20(22(26)34-24)32-15-18-8-4-2-5-9-18/h2*2-11,14,20-22,24,29H,12-13,15-16H2,1H3,(H,27,30,31)/t2*20-,21+,22-,24-,26+/m11/s1
• InChIKey: FPJOBMQMLLPACC-OEKIZFGYSA-N
• XLogP: 4.88
• TPSA: 205.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.04
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione (CID 139092300) is 1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@@H]3[C@H](OCc4ccccc4)CC[C@]3(OCc3ccccc3)[C@H]2O)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@@H]3[C@H](OCc4ccccc4)CC[C@]3(OCc3ccccc3)[C@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is FPJOBMQMLLPACC-OEKIZFGYSA-N. The full InChI is InChI=1S/2C26H28N2O6/c2*1-17-14-28(25(31)27-23(17)30)24-21(29)26(33-16-19-10-6-3-7-11-19)13-12-20(22(26)34-24)32-15-18-8-4-2-5-9-18/h2*2-11,14,20-22,24,29H,12-13,15-16H2,1H3,(H,27,30,31)/t2*20-,21+,22-,24-,26+/m11/s1.

What are the key properties of 1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 929.04 g/mol, XLogP of 4.88, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 139092300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).