lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate

C16H17ClLiO11P — CID 58283650

IUPAClithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate
SMILESCc1c(Cl)c(=O)oc2cc(OP(=O)([O-])OC3C(O)C(O)C(O)C(O)C3O)ccc12.[Li+]
InChIInChI=1S/C16H18ClO11P.Li/c1-5-7-3-2-6(4-8(7)26-16(23)9(5)17)27-29(24,25)28-15-13(21)11(19)10(18)12(20)14(15)22;/h2-4,10-15,18-22H,1H3,(H,24,25);/q;+1/p-1
InChIKeyBDKSYYXVTOVZCN-UHFFFAOYSA-M
MW458.67 g/mol
LogP-4.19
Rot. Bonds4

About lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate

lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate (PubChem CID 58283650) has the molecular formula C16H17ClLiO11P and a molecular weight of 458.67 g/mol. Its IUPAC name is lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate.

Molecular Properties

Compound Namelithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate
PubChem CID58283650
Molecular FormulaC16H17ClLiO11P
Molecular Weight458.67 g/mol
Exact Mass458.04
IUPAC Namelithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate
SMILESCc1c(Cl)c(=O)oc2cc(OP(=O)([O-])OC3C(O)C(O)C(O)C(O)C3O)ccc12.[Li+]
InChIInChI=1S/C16H18ClO11P.Li/c1-5-7-3-2-6(4-8(7)26-16(23)9(5)17)27-29(24,25)28-15-13(21)11(19)10(18)12(20)14(15)22;/h2-4,10-15,18-22H,1H3,(H,24,25);/q;+1/p-1
InChIKeyBDKSYYXVTOVZCN-UHFFFAOYSA-M
XLogP-4.19
TPSA189.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 5-4.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one
CID 11688527
(3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate
CID 20540
3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one
CID 11695905
3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one
CID 23936745
2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-N-cyclopentyl-3-hydroxypropanamide
CID 4085923
sodium bis(4-methyl-2-oxochromen-7-yl) phosphate
CID 23674452
3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 879390
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide
CID 4133859
(3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate
CID 90320061
3-(dihydroxyamino)-7-methoxy-2-oxochromen-4-olate
CID 163151689
3-chloro-7-hydroxy-4-methylchromen-2-one;oxo(dipropoxy)phosphanium
CID 57348540

Frequently Asked Questions

What is the IUPAC name of lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate?
The IUPAC name of lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate (CID 58283650) is lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate.
What is the SMILES notation for lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate?
The canonical SMILES for lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate is Cc1c(Cl)c(=O)oc2cc(OP(=O)([O-])OC3C(O)C(O)C(O)C(O)C3O)ccc12.[Li+].
What is the InChIKey of lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate?
The InChIKey is BDKSYYXVTOVZCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18ClO11P.Li/c1-5-7-3-2-6(4-8(7)26-16(23)9(5)17)27-29(24,25)28-15-13(21)11(19)10(18)12(20)14(15)22;/h2-4,10-15,18-22H,1H3,(H,24,25);/q;+1/p-1.
What are the key properties of lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate?
lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate has a molecular weight of 458.67 g/mol, XLogP of -4.19, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3-chloro-4-methyl-2-oxochromen-7-yl) (2,3,4,5,6-pentahydroxycyclohexyl) phosphate is sourced from PubChem (CID 58283650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).