(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C22H24ClNO7 — CID 90337116

IUPAC(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCO/N=C/c1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIInChI=1S/C22H24ClNO7/c1-29-24-10-14-4-2-13(3-5-14)8-15-9-16(6-7-17(15)23)22-20(28)18(26)19(27)21(11-25,31-22)12-30-22/h2-7,9-10,18-20,25-28H,8,11-12H2,1H3/b24-10+/t18-,19-,20+,21-,22-/m0/s1
InChIKeyONLLNIDEIOZJEJ-NYICWDKSSA-N
MW449.89 g/mol
LogP0.94
Rot. Bonds6

About (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 90337116) has the molecular formula C22H24ClNO7 and a molecular weight of 449.89 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID90337116
Molecular FormulaC22H24ClNO7
Molecular Weight449.89 g/mol
Exact Mass449.12
IUPAC Name(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCO/N=C/c1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIInChI=1S/C22H24ClNO7/c1-29-24-10-14-4-2-13(3-5-14)8-15-9-16(6-7-17(15)23)22-20(28)18(26)19(27)21(11-25,31-22)12-30-22/h2-7,9-10,18-20,25-28H,8,11-12H2,1H3/b24-10+/t18-,19-,20+,21-,22-/m0/s1
InChIKeyONLLNIDEIOZJEJ-NYICWDKSSA-N
XLogP0.94
TPSA120.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 90337116) is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is CO/N=C/c1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1.
What is the InChIKey of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is ONLLNIDEIOZJEJ-NYICWDKSSA-N. The full InChI is InChI=1S/C22H24ClNO7/c1-29-24-10-14-4-2-13(3-5-14)8-15-9-16(6-7-17(15)23)22-20(28)18(26)19(27)21(11-25,31-22)12-30-22/h2-7,9-10,18-20,25-28H,8,11-12H2,1H3/b24-10+/t18-,19-,20+,21-,22-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 449.89 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 90337116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).