(2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one

C21H23ClO5 — CID 118973741

IUPAC(2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O)C3=O)ccc2Cl)cc1
InChIInChI=1S/C21H23ClO5/c1-3-26-16-7-4-13(5-8-16)10-15-11-14(6-9-17(15)22)21-20(25)19(24)18(23)12(2)27-21/h4-9,11-12,18-19,21,23-24H,3,10H2,1-2H3/t12-,18-,19+,21+/m1/s1
InChIKeyVIDJMWONJTYBLU-FRIZENJKSA-N
MW390.86 g/mol
LogP3.08
Rot. Bonds5

About (2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one

(2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one (PubChem CID 118973741) has the molecular formula C21H23ClO5 and a molecular weight of 390.86 g/mol. Its IUPAC name is (2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one.

Molecular Properties

Compound Name(2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one
PubChem CID118973741
Molecular FormulaC21H23ClO5
Molecular Weight390.86 g/mol
Exact Mass390.12
IUPAC Name(2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O)C3=O)ccc2Cl)cc1
InChIInChI=1S/C21H23ClO5/c1-3-26-16-7-4-13(5-8-16)10-15-11-14(6-9-17(15)22)21-20(25)19(24)18(23)12(2)27-21/h4-9,11-12,18-19,21,23-24H,3,10H2,1-2H3/t12-,18-,19+,21+/m1/s1
InChIKeyVIDJMWONJTYBLU-FRIZENJKSA-N
XLogP3.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.86
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
(2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one
CID 145042152
(1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 134486726
(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]-3-ethyl-5-methoxy-6-methyloxan-4-ol
CID 118457954
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(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 (2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one?
The IUPAC name of (2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one (CID 118973741) is (2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one.
What is the SMILES notation for (2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one?
The canonical SMILES for (2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one is CCOc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O)C3=O)ccc2Cl)cc1.
What is the InChIKey of (2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one?
The InChIKey is VIDJMWONJTYBLU-FRIZENJKSA-N. The full InChI is InChI=1S/C21H23ClO5/c1-3-26-16-7-4-13(5-8-16)10-15-11-14(6-9-17(15)22)21-20(25)19(24)18(23)12(2)27-21/h4-9,11-12,18-19,21,23-24H,3,10H2,1-2H3/t12-,18-,19+,21+/m1/s1.
What are the key properties of (2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one?
(2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one has a molecular weight of 390.86 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one is sourced from PubChem (CID 118973741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).