(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol

C22H25ClO5 — CID 11531542

IUPAC(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol
SMILESC=C1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H25ClO5/c1-12(2)27-17-7-4-14(5-8-17)10-16-11-15(6-9-18(16)23)22-21(26)20(25)19(24)13(3)28-22/h4-9,11-12,19-22,24-26H,3,10H2,1-2H3/t19-,20+,21-,22+/m1/s1
InChIKeyFIOVQRWQXVRWNT-MBDNFAEBSA-N
MW404.89 g/mol
LogP3.39
Rot. Bonds5

About (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol

(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol (PubChem CID 11531542) has the molecular formula C22H25ClO5 and a molecular weight of 404.89 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol
PubChem CID11531542
Molecular FormulaC22H25ClO5
Molecular Weight404.89 g/mol
Exact Mass404.14
IUPAC Name(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol
SMILESC=C1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H25ClO5/c1-12(2)27-17-7-4-14(5-8-17)10-16-11-15(6-9-18(16)23)22-21(26)20(25)19(24)13(3)28-22/h4-9,11-12,19-22,24-26H,3,10H2,1-2H3/t19-,20+,21-,22+/m1/s1
InChIKeyFIOVQRWQXVRWNT-MBDNFAEBSA-N
XLogP3.39
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-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

(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol
CID 11698274
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol
CID 58587547
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-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol
CID 11574420
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 58587549
(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 58592575
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 91527050
(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 11711921
(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
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927188
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol (CID 11531542) is (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol is C=C1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol?
The InChIKey is FIOVQRWQXVRWNT-MBDNFAEBSA-N. The full InChI is InChI=1S/C22H25ClO5/c1-12(2)27-17-7-4-14(5-8-17)10-16-11-15(6-9-18(16)23)22-21(26)20(25)19(24)13(3)28-22/h4-9,11-12,19-22,24-26H,3,10H2,1-2H3/t19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol?
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol has a molecular weight of 404.89 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol is sourced from PubChem (CID 11531542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).