[(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate

C13H13O9P — CID 91572755

IUPAC[(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate
SMILESO=C1O[C@H]([C@@H]2COC(c3ccccc3)O2)C(=O)C1OP(=O)(O)O
InChIInChI=1S/C13H13O9P/c14-9-10(21-12(15)11(9)22-23(16,17)18)8-6-19-13(20-8)7-4-2-1-3-5-7/h1-5,8,10-11,13H,6H2,(H2,16,17,18)/t8-,10+,11?,13?/m0/s1
InChIKeySPZZAZXRRSDAAY-MWYSWZHKSA-N
MW344.21 g/mol
LogP0.07
Rot. Bonds4

About [(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate

[(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate (PubChem CID 91572755) has the molecular formula C13H13O9P and a molecular weight of 344.21 g/mol. Its IUPAC name is [(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate
PubChem CID91572755
Molecular FormulaC13H13O9P
Molecular Weight344.21 g/mol
Exact Mass344.03
IUPAC Name[(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate
SMILESO=C1O[C@H]([C@@H]2COC(c3ccccc3)O2)C(=O)C1OP(=O)(O)O
InChIInChI=1S/C13H13O9P/c14-9-10(21-12(15)11(9)22-23(16,17)18)8-6-19-13(20-8)7-4-2-1-3-5-7/h1-5,8,10-11,13H,6H2,(H2,16,17,18)/t8-,10+,11?,13?/m0/s1
InChIKeySPZZAZXRRSDAAY-MWYSWZHKSA-N
XLogP0.07
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 14654084
(2S,4aR,7R,7aR)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11207085
(2R,4aS,7R,7aS)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 24858466
sodium (2R)-4-hydroxy-5-oxo-2-(2-phenyl-1,3-dioxolan-4-yl)-2H-furan-3-olate
CID 56924621
[(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate
CID 10533619
(1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 11185375
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 630953
(1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
CID 24895717
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661

Frequently Asked Questions

What is the IUPAC name of [(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate (CID 91572755) is [(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate is O=C1O[C@H]([C@@H]2COC(c3ccccc3)O2)C(=O)C1OP(=O)(O)O.
What is the InChIKey of [(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate?
The InChIKey is SPZZAZXRRSDAAY-MWYSWZHKSA-N. The full InChI is InChI=1S/C13H13O9P/c14-9-10(21-12(15)11(9)22-23(16,17)18)8-6-19-13(20-8)7-4-2-1-3-5-7/h1-5,8,10-11,13H,6H2,(H2,16,17,18)/t8-,10+,11?,13?/m0/s1.
What are the key properties of [(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate?
[(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate has a molecular weight of 344.21 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2,4-dioxo-5-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 91572755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).