[(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate

C21H22ClFNO8P — CID 118197964

About [(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate

[(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate (PubChem CID 118197964) has the molecular formula C21H22ClFNO8P and a molecular weight of 501.83 g/mol. Its IUPAC name is [(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
• PubChem CID: 118197964
• Molecular Formula: C21H22ClFNO8P
• Molecular Weight: 501.83 g/mol
• Exact Mass: 501.08
• IUPAC Name: [(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
• SMILES: CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@@H](OCOP(=O)(O)O)C(C)(C)O2
• InChI: InChI=1S/C21H22ClFNO8P/c1-11(25)12-5-7-17-14(8-12)18(24-20(26)13-4-6-16(23)15(22)9-13)19(21(2,3)32-17)30-10-31-33(27,28)29/h4-9,18-19H,10H2,1-3H3,(H,24,26)(H2,27,28,29)/t18-,19+/m0/s1
• InChIKey: HXMPNHDYMWUCJO-RBUKOAKNSA-N
• XLogP: 3.78
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.83
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?

The IUPAC name of [(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate (CID 118197964) is [(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate.

What is the SMILES notation for [(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?

The canonical SMILES for [(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate is CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@@H](OCOP(=O)(O)O)C(C)(C)O2.

What is the InChIKey of [(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?

The InChIKey is HXMPNHDYMWUCJO-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22ClFNO8P/c1-11(25)12-5-7-17-14(8-12)18(24-20(26)13-4-6-16(23)15(22)9-13)19(21(2,3)32-17)30-10-31-33(27,28)29/h4-9,18-19H,10H2,1-3H3,(H,24,26)(H2,27,28,29)/t18-,19+/m0/s1.

What are the key properties of [(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?

[(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate has a molecular weight of 501.83 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 118197964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).