(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol

C24H29ClO6 — CID 163761528

IUPAC(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol
SMILESOCC1CC(CO)[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)O1
InChIInChI=1S/C24H29ClO6/c25-22-6-3-16(24-23(28)18(12-26)11-21(13-27)31-24)10-17(22)9-15-1-4-19(5-2-15)30-20-7-8-29-14-20/h1-6,10,18,20-21,23-24,26-28H,7-9,11-14H2/t18?,20?,21?,23-,24+/m1/s1
InChIKeyLYOVGHSJHHIGMP-JKTNAWMUSA-N
MW448.94 g/mol
LogP2.89
Rot. Bonds7

About (2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol

(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol (PubChem CID 163761528) has the molecular formula C24H29ClO6 and a molecular weight of 448.94 g/mol. Its IUPAC name is (2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol
PubChem CID163761528
Molecular FormulaC24H29ClO6
Molecular Weight448.94 g/mol
Exact Mass448.17
IUPAC Name(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol
SMILESOCC1CC(CO)[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)O1
InChIInChI=1S/C24H29ClO6/c25-22-6-3-16(24-23(28)18(12-26)11-21(13-27)31-24)10-17(22)9-15-1-4-19(5-2-15)30-20-7-8-29-14-20/h1-6,10,18,20-21,23-24,26-28H,7-9,11-14H2/t18?,20?,21?,23-,24+/m1/s1
InChIKeyLYOVGHSJHHIGMP-JKTNAWMUSA-N
XLogP2.89
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 118457957
2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
[(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)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol
CID 126639439
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-methoxyoxolane
CID 157117992
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 71085530
2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 73065509
(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
(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;hydrochloride
CID 164575413
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-iodo-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxane-3,4,5-triol
CID 151697058

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol?
The IUPAC name of (2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol (CID 163761528) is (2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for (2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol?
The canonical SMILES for (2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol is OCC1CC(CO)[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)O1.
What is the InChIKey of (2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol?
The InChIKey is LYOVGHSJHHIGMP-JKTNAWMUSA-N. The full InChI is InChI=1S/C24H29ClO6/c25-22-6-3-16(24-23(28)18(12-26)11-21(13-27)31-24)10-17(22)9-15-1-4-19(5-2-15)30-20-7-8-29-14-20/h1-6,10,18,20-21,23-24,26-28H,7-9,11-14H2/t18?,20?,21?,23-,24+/m1/s1.
What are the key properties of (2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol?
(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol has a molecular weight of 448.94 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 163761528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).