[(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate

C21H22ClNO8P- — CID 140750516

IUPAC[(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)[C@H](OCOP(=O)([O-])O)C(C)(C)O2
InChIInChI=1S/C21H23ClNO8P/c1-12(24)13-8-9-17-15(10-13)18(23-20(25)14-6-4-5-7-16(14)22)19(21(2,3)31-17)29-11-30-32(26,27)28/h4-10,18-19H,11H2,1-3H3,(H,23,25)(H2,26,27,28)/p-1/t18-,19-/m0/s1
InChIKeyNNHZEXFWGZTINH-OALUTQOASA-M
MW482.83 g/mol
LogP3.00
Rot. Bonds7

About [(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate

[(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate (PubChem CID 140750516) has the molecular formula C21H22ClNO8P- and a molecular weight of 482.83 g/mol. Its IUPAC name is [(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate.

Molecular Properties

Compound Name[(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
PubChem CID140750516
Molecular FormulaC21H22ClNO8P-
Molecular Weight482.83 g/mol
Exact Mass482.08
IUPAC Name[(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)[C@H](OCOP(=O)([O-])O)C(C)(C)O2
InChIInChI=1S/C21H23ClNO8P/c1-12(24)13-8-9-17-15(10-13)18(23-20(25)14-6-4-5-7-16(14)22)19(21(2,3)31-17)29-11-30-32(26,27)28/h4-10,18-19H,11H2,1-3H3,(H,23,25)(H2,26,27,28)/p-1/t18-,19-/m0/s1
InChIKeyNNHZEXFWGZTINH-OALUTQOASA-M
XLogP3.00
TPSA134.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.83
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162309058
sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162311509
[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197955
[(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197923
[(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197964
[(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197890
[(3R,4R)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197891
[(3S,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197383
N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
CID 67557547
N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide
CID 45480991
[(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197900
[(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118202756

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate?
The IUPAC name of [(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate (CID 140750516) is [(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate.
What is the SMILES notation for [(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate?
The canonical SMILES for [(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate is CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)[C@H](OCOP(=O)([O-])O)C(C)(C)O2.
What is the InChIKey of [(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate?
The InChIKey is NNHZEXFWGZTINH-OALUTQOASA-M. The full InChI is InChI=1S/C21H23ClNO8P/c1-12(24)13-8-9-17-15(10-13)18(23-20(25)14-6-4-5-7-16(14)22)19(21(2,3)31-17)29-11-30-32(26,27)28/h4-10,18-19H,11H2,1-3H3,(H,23,25)(H2,26,27,28)/p-1/t18-,19-/m0/s1.
What are the key properties of [(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate?
[(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate has a molecular weight of 482.83 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate is sourced from PubChem (CID 140750516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).