(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol

C22H27ClO5 — CID 67891754

IUPAC(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3OC)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO5/c1-4-27-17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)23)21-22(26-3)20(25)19(24)13(2)28-21/h5-10,12-13,19-22,24-25H,4,11H2,1-3H3/t13-,19-,20+,21+,22-/m1/s1
InChIKeySZNBQPXRZFTMFI-BNNHUVSWSA-N
MW406.91 g/mol
LogP3.53
Rot. Bonds6

About (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol

(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol (PubChem CID 67891754) has the molecular formula C22H27ClO5 and a molecular weight of 406.91 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
PubChem CID67891754
Molecular FormulaC22H27ClO5
Molecular Weight406.91 g/mol
Exact Mass406.15
IUPAC Name(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3OC)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO5/c1-4-27-17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)23)21-22(26-3)20(25)19(24)13(2)28-21/h5-10,12-13,19-22,24-25H,4,11H2,1-3H3/t13-,19-,20+,21+,22-/m1/s1
InChIKeySZNBQPXRZFTMFI-BNNHUVSWSA-N
XLogP3.53
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.53
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
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
(2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one
CID 118973741
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
CID 175600530
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(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]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(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
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol (CID 67891754) is (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3OC)ccc2Cl)cc1.
What is the InChIKey of (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol?
The InChIKey is SZNBQPXRZFTMFI-BNNHUVSWSA-N. The full InChI is InChI=1S/C22H27ClO5/c1-4-27-17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)23)21-22(26-3)20(25)19(24)13(2)28-21/h5-10,12-13,19-22,24-25H,4,11H2,1-3H3/t13-,19-,20+,21+,22-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol?
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol has a molecular weight of 406.91 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol is sourced from PubChem (CID 67891754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).