4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol

C22H28ClNO8 — CID 91257823

IUPAC4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
SMILESCC(O)(O)c1ccc(C(N)(O)c2cc(C3C(O)C(O)C(O)C(CO)C3O)ccc2Cl)cc1
InChIInChI=1S/C22H28ClNO8/c1-21(30,31)11-3-5-12(6-4-11)22(24,32)14-8-10(2-7-15(14)23)16-17(26)13(9-25)18(27)20(29)19(16)28/h2-8,13,16-20,25-32H,9,24H2,1H3
InChIKeyLMXXHDIQYVXFQX-UHFFFAOYSA-N
MW469.92 g/mol
LogP-1.20
Rot. Bonds5

About 4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol

4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol (PubChem CID 91257823) has the molecular formula C22H28ClNO8 and a molecular weight of 469.92 g/mol. Its IUPAC name is 4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol.

Molecular Properties

Compound Name4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
PubChem CID91257823
Molecular FormulaC22H28ClNO8
Molecular Weight469.92 g/mol
Exact Mass469.15
IUPAC Name4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
SMILESCC(O)(O)c1ccc(C(N)(O)c2cc(C3C(O)C(O)C(O)C(CO)C3O)ccc2Cl)cc1
InChIInChI=1S/C22H28ClNO8/c1-21(30,31)11-3-5-12(6-4-11)22(24,32)14-8-10(2-7-15(14)23)16-17(26)13(9-25)18(27)20(29)19(16)28/h2-8,13,16-20,25-32H,9,24H2,1H3
InChIKeyLMXXHDIQYVXFQX-UHFFFAOYSA-N
XLogP-1.20
TPSA187.86 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 5-1.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol?
The IUPAC name of 4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol (CID 91257823) is 4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol.
What is the SMILES notation for 4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol?
The canonical SMILES for 4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol is CC(O)(O)c1ccc(C(N)(O)c2cc(C3C(O)C(O)C(O)C(CO)C3O)ccc2Cl)cc1.
What is the InChIKey of 4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol?
The InChIKey is LMXXHDIQYVXFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO8/c1-21(30,31)11-3-5-12(6-4-11)22(24,32)14-8-10(2-7-15(14)23)16-17(26)13(9-25)18(27)20(29)19(16)28/h2-8,13,16-20,25-32H,9,24H2,1H3.
What are the key properties of 4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol?
4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol has a molecular weight of 469.92 g/mol, XLogP of -1.20, 5 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[amino-[4-(1,1-dihydroxyethyl)phenyl]-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol is sourced from PubChem (CID 91257823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).