[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone

C21H23ClO7 — CID 45485093

IUPAC[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cc([C@@H]3O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C21H23ClO7/c1-3-28-13-7-4-11(5-8-13)16(23)14-10-12(6-9-15(14)22)20-18(25)17(24)19(26)21(27-2)29-20/h4-10,17-21,24-26H,3H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
InChIKeyJDGRCNIETMIZNO-CRSSMBPESA-N
MW422.86 g/mol
LogP2.10
Rot. Bonds6

About [2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone

[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone (PubChem CID 45485093) has the molecular formula C21H23ClO7 and a molecular weight of 422.86 g/mol. Its IUPAC name is [2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
PubChem CID45485093
Molecular FormulaC21H23ClO7
Molecular Weight422.86 g/mol
Exact Mass422.11
IUPAC Name[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cc([C@@H]3O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C21H23ClO7/c1-3-28-13-7-4-11(5-8-13)16(23)14-10-12(6-9-15(14)22)20-18(25)17(24)19(26)21(27-2)29-20/h4-10,17-21,24-26H,3H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
InChIKeyJDGRCNIETMIZNO-CRSSMBPESA-N
XLogP2.10
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone with MolForge

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Related Compounds

[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 155899284
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 87274444
(2R,3R,4R,5R,6R)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 87190552
[(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate
CID 153338140
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 67382995
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide
CID 75992727
(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-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 89451490
(3R,4R,5S,6S)-2-[4-chloro-3-[[4-(3-methoxyiminopropoxy)phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 123544026

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone (CID 45485093) is [2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)c2cc([C@@H]3O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of [2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone?
The InChIKey is JDGRCNIETMIZNO-CRSSMBPESA-N. The full InChI is InChI=1S/C21H23ClO7/c1-3-28-13-7-4-11(5-8-13)16(23)14-10-12(6-9-15(14)22)20-18(25)17(24)19(26)21(27-2)29-20/h4-10,17-21,24-26H,3H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1.
What are the key properties of [2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone?
[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone has a molecular weight of 422.86 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 45485093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).