[(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate

C24H29NO11 — CID 98299134

About [(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 98299134) has the molecular formula C24H29NO11 and a molecular weight of 507.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 98299134
• Molecular Formula: C24H29NO11
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.17
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](OC2=C[C@H]3OC(=O)C=C(C)[C@H]3C=C2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H29NO11/c1-11-8-20(30)35-18-9-16(6-7-17(11)18)34-24-21(25-12(2)26)23(33-15(5)29)22(32-14(4)28)19(36-24)10-31-13(3)27/h6-9,17-19,21-24H,10H2,1-5H3,(H,25,26)/t17-,18-,19-,21-,22-,23-,24-/m1/s1
• InChIKey: FVUKYMBWZZSELV-QBGBMNINSA-N
• XLogP: 0.60
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 98299134) is [(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OC2=C[C@H]3OC(=O)C=C(C)[C@H]3C=C2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is FVUKYMBWZZSELV-QBGBMNINSA-N. The full InChI is InChI=1S/C24H29NO11/c1-11-8-20(30)35-18-9-16(6-7-17(11)18)34-24-21(25-12(2)26)23(33-15(5)29)22(32-14(4)28)19(36-24)10-31-13(3)27/h6-9,17-19,21-24H,10H2,1-5H3,(H,25,26)/t17-,18-,19-,21-,22-,23-,24-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 507.49 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[[(4aR,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-5-acetamido-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 98299134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).