2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

C22H27ClO9 — CID 90877256

IUPAC2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCCOc1ccc(C(O)(O)c2cc(C3(OC)OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO9/c1-3-31-14-7-4-12(5-8-14)21(28,29)15-10-13(6-9-16(15)23)22(30-2)20(27)19(26)18(25)17(11-24)32-22/h4-10,17-20,24-29H,3,11H2,1-2H3
InChIKeyUDHKKPSJGIZXBD-UHFFFAOYSA-N
MW470.90 g/mol
LogP0.20
Rot. Bonds7

About 2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (PubChem CID 90877256) has the molecular formula C22H27ClO9 and a molecular weight of 470.90 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
PubChem CID90877256
Molecular FormulaC22H27ClO9
Molecular Weight470.90 g/mol
Exact Mass470.13
IUPAC Name2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCCOc1ccc(C(O)(O)c2cc(C3(OC)OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO9/c1-3-31-14-7-4-12(5-8-14)21(28,29)15-10-13(6-9-16(15)23)22(30-2)20(27)19(26)18(25)17(11-24)32-22/h4-10,17-20,24-29H,3,11H2,1-2H3
InChIKeyUDHKKPSJGIZXBD-UHFFFAOYSA-N
XLogP0.20
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.90
LogP ≤ 50.20
H-Bond Donors ≤ 56
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 2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (CID 90877256) is 2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is CCOc1ccc(C(O)(O)c2cc(C3(OC)OC(CO)C(O)C(O)C3O)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The InChIKey is UDHKKPSJGIZXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO9/c1-3-31-14-7-4-12(5-8-14)21(28,29)15-10-13(6-9-16(15)23)22(30-2)20(27)19(26)18(25)17(11-24)32-22/h4-10,17-20,24-29H,3,11H2,1-2H3.
What are the key properties of 2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol has a molecular weight of 470.90 g/mol, XLogP of 0.20, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 90877256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).