(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol

C23H27ClO5 — CID 126639439

IUPAC(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol
SMILESCC1OC(c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)CC(O)[C@H]1O
InChIInChI=1S/C23H27ClO5/c1-14-23(26)21(25)12-22(28-14)16-4-7-20(24)17(11-16)10-15-2-5-18(6-3-15)29-19-8-9-27-13-19/h2-7,11,14,19,21-23,25-26H,8-10,12-13H2,1H3/t14?,19-,21?,22?,23-/m0/s1
InChIKeyRMSRCSVZQJOKJE-FBEUXPGYSA-N
MW418.92 g/mol
LogP3.67
Rot. Bonds5

About (3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol

(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol (PubChem CID 126639439) has the molecular formula C23H27ClO5 and a molecular weight of 418.92 g/mol. Its IUPAC name is (3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol.

Molecular Properties

Compound Name(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol
PubChem CID126639439
Molecular FormulaC23H27ClO5
Molecular Weight418.92 g/mol
Exact Mass418.15
IUPAC Name(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol
SMILESCC1OC(c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)CC(O)[C@H]1O
InChIInChI=1S/C23H27ClO5/c1-14-23(26)21(25)12-22(28-14)16-4-7-20(24)17(11-16)10-15-2-5-18(6-3-15)29-19-8-9-27-13-19/h2-7,11,14,19,21-23,25-26H,8-10,12-13H2,1H3/t14?,19-,21?,22?,23-/m0/s1
InChIKeyRMSRCSVZQJOKJE-FBEUXPGYSA-N
XLogP3.67
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol with MolForge

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Related Compounds

2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 118457957
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol
CID 163761528
(2R,3S,6R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3-hydroxy-2-(hydroxymethyl)oxan-4-one
CID 118973956
(3S)-3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane
CID 118457980
3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane
CID 176995671
(3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane
CID 90128332
[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 169433012
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-methoxyoxolane
CID 157117992
(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid
CID 164575414

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol?
The IUPAC name of (3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol (CID 126639439) is (3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol.
What is the SMILES notation for (3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol?
The canonical SMILES for (3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol is CC1OC(c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)CC(O)[C@H]1O.
What is the InChIKey of (3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol?
The InChIKey is RMSRCSVZQJOKJE-FBEUXPGYSA-N. The full InChI is InChI=1S/C23H27ClO5/c1-14-23(26)21(25)12-22(28-14)16-4-7-20(24)17(11-16)10-15-2-5-18(6-3-15)29-19-8-9-27-13-19/h2-7,11,14,19,21-23,25-26H,8-10,12-13H2,1H3/t14?,19-,21?,22?,23-/m0/s1.
What are the key properties of (3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol?
(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol has a molecular weight of 418.92 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol is sourced from PubChem (CID 126639439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).