cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate

C21H25O8P — CID 21410313

IUPACcyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate
SMILESO=C(CCc1ccc(OP(=O)(O)OC2CCCCC2)cc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C21H25O8P/c22-15-12-19(24)21(20(25)13-15)18(23)11-8-14-6-9-17(10-7-14)29-30(26,27)28-16-4-2-1-3-5-16/h6-7,9-10,12-13,16,22,24-25H,1-5,8,11H2,(H,26,27)
InChIKeyCLBWQDBMEQRBPK-UHFFFAOYSA-N
MW436.40 g/mol
LogP4.45
Rot. Bonds8

About cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate

cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate (PubChem CID 21410313) has the molecular formula C21H25O8P and a molecular weight of 436.40 g/mol. Its IUPAC name is cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate.

Molecular Properties

Compound Namecyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate
PubChem CID21410313
Molecular FormulaC21H25O8P
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Namecyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate
SMILESO=C(CCc1ccc(OP(=O)(O)OC2CCCCC2)cc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C21H25O8P/c22-15-12-19(24)21(20(25)13-15)18(23)11-8-14-6-9-17(10-7-14)29-30(26,27)28-16-4-2-1-3-5-16/h6-7,9-10,12-13,16,22,24-25H,1-5,8,11H2,(H,26,27)
InChIKeyCLBWQDBMEQRBPK-UHFFFAOYSA-N
XLogP4.45
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate?
The IUPAC name of cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate (CID 21410313) is cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate.
What is the SMILES notation for cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate?
The canonical SMILES for cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate is O=C(CCc1ccc(OP(=O)(O)OC2CCCCC2)cc1)c1c(O)cc(O)cc1O.
What is the InChIKey of cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate?
The InChIKey is CLBWQDBMEQRBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O8P/c22-15-12-19(24)21(20(25)13-15)18(23)11-8-14-6-9-17(10-7-14)29-30(26,27)28-16-4-2-1-3-5-16/h6-7,9-10,12-13,16,22,24-25H,1-5,8,11H2,(H,26,27).
What are the key properties of cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate?
cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate has a molecular weight of 436.40 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 21410313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).