(3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol

C23H28ClNO7 — CID 89451490

IUPAC(3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCO/N=C/CCOc1ccc(Cc2cc(C3O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C23H28ClNO7/c1-29-23-21(28)19(26)20(27)22(32-23)15-6-9-18(24)16(13-15)12-14-4-7-17(8-5-14)31-11-3-10-25-30-2/h4-10,13,19-23,26-28H,3,11-12H2,1-2H3/b25-10+/t19-,20-,21+,22?,23+/m1/s1
InChIKeyRJWWRZXMQMSIOI-JPLPYJQTSA-N
MW465.93 g/mol
LogP2.46
Rot. Bonds9

About (3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol

(3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 89451490) has the molecular formula C23H28ClNO7 and a molecular weight of 465.93 g/mol. Its IUPAC name is (3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
PubChem CID89451490
Molecular FormulaC23H28ClNO7
Molecular Weight465.93 g/mol
Exact Mass465.16
IUPAC Name(3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCO/N=C/CCOc1ccc(Cc2cc(C3O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C23H28ClNO7/c1-29-23-21(28)19(26)20(27)22(32-23)15-6-9-18(24)16(13-15)12-14-4-7-17(8-5-14)31-11-3-10-25-30-2/h4-10,13,19-23,26-28H,3,11-12H2,1-2H3/b25-10+/t19-,20-,21+,22?,23+/m1/s1
InChIKeyRJWWRZXMQMSIOI-JPLPYJQTSA-N
XLogP2.46
TPSA109.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R,5S,6S)-2-[4-chloro-3-[[4-(3-methoxyiminopropoxy)phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 123544026
N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide
CID 75992727
(2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 66885400
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123941936
2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 129162638
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
2-[4-chloro-3-[[4-(4-methoxyiminobut-2-en-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78102485
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol (CID 89451490) is (3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol is CO/N=C/CCOc1ccc(Cc2cc(C3O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is RJWWRZXMQMSIOI-JPLPYJQTSA-N. The full InChI is InChI=1S/C23H28ClNO7/c1-29-23-21(28)19(26)20(27)22(32-23)15-6-9-18(24)16(13-15)12-14-4-7-17(8-5-14)31-11-3-10-25-30-2/h4-10,13,19-23,26-28H,3,11-12H2,1-2H3/b25-10+/t19-,20-,21+,22?,23+/m1/s1.
What are the key properties of (3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol?
(3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 465.93 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 89451490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).