(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol

C21H25ClO5 — CID 71131221

IUPAC(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
SMILESCCOc1ccc(Cc2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO5/c1-3-26-16-7-4-13(5-8-16)10-15-11-14(6-9-17(15)22)20-21(25-2)19(24)18(23)12-27-20/h4-9,11,18-21,23-24H,3,10,12H2,1-2H3/t18-,19+,20+,21-/m1/s1
InChIKeyRJBKVEMNFUFAQL-IVAOSVALSA-N
MW392.88 g/mol
LogP3.14
Rot. Bonds6

About (3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol

(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol (PubChem CID 71131221) has the molecular formula C21H25ClO5 and a molecular weight of 392.88 g/mol. Its IUPAC name is (3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
PubChem CID71131221
Molecular FormulaC21H25ClO5
Molecular Weight392.88 g/mol
Exact Mass392.14
IUPAC Name(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
SMILESCCOc1ccc(Cc2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO5/c1-3-26-16-7-4-13(5-8-16)10-15-11-14(6-9-17(15)22)20-21(25-2)19(24)18(23)12-27-20/h4-9,11,18-21,23-24H,3,10,12H2,1-2H3/t18-,19+,20+,21-/m1/s1
InChIKeyRJBKVEMNFUFAQL-IVAOSVALSA-N
XLogP3.14
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol
CID 118457954
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(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
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol
CID 173047425
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-10-methyl-1,8,12-trioxaspiro[5.7]tridecane-3,4,5-triol
CID 72709455
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol?
The IUPAC name of (3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol (CID 71131221) is (3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol.
What is the SMILES notation for (3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol?
The canonical SMILES for (3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol is CCOc1ccc(Cc2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC)ccc2Cl)cc1.
What is the InChIKey of (3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol?
The InChIKey is RJBKVEMNFUFAQL-IVAOSVALSA-N. The full InChI is InChI=1S/C21H25ClO5/c1-3-26-16-7-4-13(5-8-16)10-15-11-14(6-9-17(15)22)20-21(25-2)19(24)18(23)12-27-20/h4-9,11,18-21,23-24H,3,10,12H2,1-2H3/t18-,19+,20+,21-/m1/s1.
What are the key properties of (3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol?
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol has a molecular weight of 392.88 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol is sourced from PubChem (CID 71131221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).