[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate

C25H26N2O14 — CID 45270075

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 45270075) has the molecular formula C25H26N2O14 and a molecular weight of 578.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 45270075
• Molecular Formula: C25H26N2O14
• Molecular Weight: 578.48 g/mol
• Exact Mass: 578.14
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H26N2O14/c1-10(28)36-9-18-19(37-11(2)29)20(38-12(3)30)21(39-13(4)31)24(41-18)40-17-6-5-14(8-16(17)32)7-15-22(33)26-25(35)27-23(15)34/h5-8,18-21,24,32H,9H2,1-4H3,(H2,26,27,33,34,35)/t18-,19-,20+,21-,24-/m1/s1
• InChIKey: FOMHFKHKGXZTRL-XQWURTRYSA-N
• XLogP: -0.40
• TPSA: 219.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.48
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate (CID 45270075) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is FOMHFKHKGXZTRL-XQWURTRYSA-N. The full InChI is InChI=1S/C25H26N2O14/c1-10(28)36-9-18-19(37-11(2)29)20(38-12(3)30)21(39-13(4)31)24(41-18)40-17-6-5-14(8-16(17)32)7-15-22(33)26-25(35)27-23(15)34/h5-8,18-21,24,32H,9H2,1-4H3,(H2,26,27,33,34,35)/t18-,19-,20+,21-,24-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 578.48 g/mol, XLogP of -0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 45270075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).