4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol

C23H27ClO7 — CID 91357771

IUPAC4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
SMILESOCC1C(O)C(O)C(O)C(c2ccc(Cl)c(C(O)(O)c3ccc(C4CC4)cc3)c2)C1O
InChIInChI=1S/C23H27ClO7/c24-17-8-5-13(18-19(26)15(10-25)20(27)22(29)21(18)28)9-16(17)23(30,31)14-6-3-12(4-7-14)11-1-2-11/h3-9,11,15,18-22,25-31H,1-2,10H2
InChIKeyVAHUSYFZRJQJBI-UHFFFAOYSA-N
MW450.92 g/mol
LogP0.55
Rot. Bonds5

About 4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol

4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol (PubChem CID 91357771) has the molecular formula C23H27ClO7 and a molecular weight of 450.92 g/mol. Its IUPAC name is 4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol.

Molecular Properties

Compound Name4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
PubChem CID91357771
Molecular FormulaC23H27ClO7
Molecular Weight450.92 g/mol
Exact Mass450.14
IUPAC Name4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
SMILESOCC1C(O)C(O)C(O)C(c2ccc(Cl)c(C(O)(O)c3ccc(C4CC4)cc3)c2)C1O
InChIInChI=1S/C23H27ClO7/c24-17-8-5-13(18-19(26)15(10-25)20(27)22(29)21(18)28)9-16(17)23(30,31)14-6-3-12(4-7-14)11-1-2-11/h3-9,11,15,18-22,25-31H,1-2,10H2
InChIKeyVAHUSYFZRJQJBI-UHFFFAOYSA-N
XLogP0.55
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 50.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol?
The IUPAC name of 4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol (CID 91357771) is 4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol.
What is the SMILES notation for 4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol?
The canonical SMILES for 4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol is OCC1C(O)C(O)C(O)C(c2ccc(Cl)c(C(O)(O)c3ccc(C4CC4)cc3)c2)C1O.
What is the InChIKey of 4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol?
The InChIKey is VAHUSYFZRJQJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO7/c24-17-8-5-13(18-19(26)15(10-25)20(27)22(29)21(18)28)9-16(17)23(30,31)14-6-3-12(4-7-14)11-1-2-11/h3-9,11,15,18-22,25-31H,1-2,10H2.
What are the key properties of 4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol?
4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol has a molecular weight of 450.92 g/mol, XLogP of 0.55, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-[(4-cyclopropylphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol is sourced from PubChem (CID 91357771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).