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

C20H20Cl2NO7P — CID 118197890

IUPAC[(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1Cl)[C@@H](OP(=O)(O)O)C(C)(C)O2
InChIInChI=1S/C20H20Cl2NO7P/c1-10(24)11-7-8-15-13(9-11)17(18(20(2,3)29-15)30-31(26,27)28)23-19(25)12-5-4-6-14(21)16(12)22/h4-9,17-18H,1-3H3,(H,23,25)(H2,26,27,28)/t17-,18+/m0/s1
InChIKeyGQAYTEMIMQRFGF-ZWKOTPCHSA-N
MW488.26 g/mol
LogP4.32
Rot. Bonds5

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

[(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate (PubChem CID 118197890) has the molecular formula C20H20Cl2NO7P and a molecular weight of 488.26 g/mol. Its IUPAC name is [(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
PubChem CID118197890
Molecular FormulaC20H20Cl2NO7P
Molecular Weight488.26 g/mol
Exact Mass487.04
IUPAC Name[(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1Cl)[C@@H](OP(=O)(O)O)C(C)(C)O2
InChIInChI=1S/C20H20Cl2NO7P/c1-10(24)11-7-8-15-13(9-11)17(18(20(2,3)29-15)30-31(26,27)28)23-19(25)12-5-4-6-14(21)16(12)22/h4-9,17-18H,1-3H3,(H,23,25)(H2,26,27,28)/t17-,18+/m0/s1
InChIKeyGQAYTEMIMQRFGF-ZWKOTPCHSA-N
XLogP4.32
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.26
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197891
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
N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
CID 67557547
[(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-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197955
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-2,3-dichlorobenzamide
CID 70279555
[(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
sodium [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162309058
[(3S,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197383
sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162311509

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate?
The IUPAC name of [(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate (CID 118197890) is [(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate?
The canonical SMILES for [(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate is CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1Cl)[C@@H](OP(=O)(O)O)C(C)(C)O2.
What is the InChIKey of [(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate?
The InChIKey is GQAYTEMIMQRFGF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20Cl2NO7P/c1-10(24)11-7-8-15-13(9-11)17(18(20(2,3)29-15)30-31(26,27)28)23-19(25)12-5-4-6-14(21)16(12)22/h4-9,17-18H,1-3H3,(H,23,25)(H2,26,27,28)/t17-,18+/m0/s1.
What are the key properties of [(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate?
[(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate has a molecular weight of 488.26 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate is sourced from PubChem (CID 118197890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).