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

C21H23ClNO8P — CID 118197955

IUPAC[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1)[C@@H](OCOP(=O)(O)O)C(C)(C)O2
InChIInChI=1S/C21H23ClNO8P/c1-12(24)13-7-8-17-16(10-13)18(23-20(25)14-5-4-6-15(22)9-14)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)/t18-,19+/m0/s1
InChIKeyDHBSTSLGOSZGOW-RBUKOAKNSA-N
MW483.84 g/mol
LogP3.64
Rot. Bonds7

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

[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate (PubChem CID 118197955) has the molecular formula C21H23ClNO8P and a molecular weight of 483.84 g/mol. Its IUPAC name is [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
PubChem CID118197955
Molecular FormulaC21H23ClNO8P
Molecular Weight483.84 g/mol
Exact Mass483.08
IUPAC Name[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1)[C@@H](OCOP(=O)(O)O)C(C)(C)O2
InChIInChI=1S/C21H23ClNO8P/c1-12(24)13-7-8-17-16(10-13)18(23-20(25)14-5-4-6-15(22)9-14)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)/t18-,19+/m0/s1
InChIKeyDHBSTSLGOSZGOW-RBUKOAKNSA-N
XLogP3.64
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.84
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
[(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197964
[(3S,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197383
[(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197923
sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162311509
[(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 140750516
[(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
[(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118202756
[(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197900
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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?
The IUPAC name of [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate (CID 118197955) is [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate.
What is the SMILES notation for [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?
The canonical SMILES for [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate is CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1)[C@@H](OCOP(=O)(O)O)C(C)(C)O2.
What is the InChIKey of [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?
The InChIKey is DHBSTSLGOSZGOW-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H23ClNO8P/c1-12(24)13-7-8-17-16(10-13)18(23-20(25)14-5-4-6-15(22)9-14)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)/t18-,19+/m0/s1.
What are the key properties of [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?
[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate has a molecular weight of 483.84 g/mol, XLogP of 3.64, 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-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 118197955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).