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

C25H26N2O13 — CID 45271811

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(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-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 45271811) has the molecular formula C25H26N2O13 and a molecular weight of 562.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(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-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 45271811
• Molecular Formula: C25H26N2O13
• Molecular Weight: 562.48 g/mol
• Exact Mass: 562.14
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(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](Oc2ccccc2C=C2C(=O)NC(=O)NC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H26N2O13/c1-11(28)35-10-18-19(36-12(2)29)20(37-13(3)30)21(38-14(4)31)24(40-18)39-17-8-6-5-7-15(17)9-16-22(32)26-25(34)27-23(16)33/h5-9,18-21,24H,10H2,1-4H3,(H2,26,27,32,33,34)/t18-,19-,20+,21-,24-/m1/s1
• InChIKey: RJEQRDPORNCKDC-XQWURTRYSA-N
• XLogP: -0.10
• TPSA: 198.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[(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-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate (CID 45271811) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(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-[(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-[(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](Oc2ccccc2C=C2C(=O)NC(=O)NC2=O)[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-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is RJEQRDPORNCKDC-XQWURTRYSA-N. The full InChI is InChI=1S/C25H26N2O13/c1-11(28)35-10-18-19(36-12(2)29)20(37-13(3)30)21(38-14(4)31)24(40-18)39-17-8-6-5-7-15(17)9-16-22(32)26-25(34)27-23(16)33/h5-9,18-21,24H,10H2,1-4H3,(H2,26,27,32,33,34)/t18-,19-,20+,21-,24-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(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-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 562.48 g/mol, XLogP of -0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 45271811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).