(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol

C22H25ClO4 — CID 144637135

IUPAC(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
SMILESCCOc1ccc(Cc2cc(C3OC4CCC4C(O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO4/c1-2-26-16-6-3-13(4-7-16)11-15-12-14(5-9-18(15)23)22-21(25)20(24)17-8-10-19(17)27-22/h3-7,9,12,17,19-22,24-25H,2,8,10-11H2,1H3/t17?,19?,20?,21-,22?/m1/s1
InChIKeyIGYRQIHYVHZTFI-CFNURIIWSA-N
MW388.89 g/mol
LogP3.90
Rot. Bonds5

About (4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol

(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol (PubChem CID 144637135) has the molecular formula C22H25ClO4 and a molecular weight of 388.89 g/mol. Its IUPAC name is (4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol.

Molecular Properties

Compound Name(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
PubChem CID144637135
Molecular FormulaC22H25ClO4
Molecular Weight388.89 g/mol
Exact Mass388.14
IUPAC Name(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
SMILESCCOc1ccc(Cc2cc(C3OC4CCC4C(O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO4/c1-2-26-16-6-3-13(4-7-16)11-15-12-14(5-9-18(15)23)22-21(25)20(24)17-8-10-19(17)27-22/h3-7,9,12,17,19-22,24-25H,2,8,10-11H2,1H3/t17?,19?,20?,21-,22?/m1/s1
InChIKeyIGYRQIHYVHZTFI-CFNURIIWSA-N
XLogP3.90
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(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
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol
CID 66885069
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(4R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 163202917
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol?
The IUPAC name of (4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol (CID 144637135) is (4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol.
What is the SMILES notation for (4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol?
The canonical SMILES for (4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol is CCOc1ccc(Cc2cc(C3OC4CCC4C(O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol?
The InChIKey is IGYRQIHYVHZTFI-CFNURIIWSA-N. The full InChI is InChI=1S/C22H25ClO4/c1-2-26-16-6-3-13(4-7-16)11-15-12-14(5-9-18(15)23)22-21(25)20(24)17-8-10-19(17)27-22/h3-7,9,12,17,19-22,24-25H,2,8,10-11H2,1H3/t17?,19?,20?,21-,22?/m1/s1.
What are the key properties of (4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol?
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol has a molecular weight of 388.89 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol is sourced from PubChem (CID 144637135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).