(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol

C24H29ClO7 — CID 58452231

IUPAC(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
SMILESC[C@@]1(c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H29ClO7/c1-24(23(29)22(28)21(27)20(12-26)32-24)16-4-7-19(25)15(11-16)10-14-2-5-17(6-3-14)31-18-8-9-30-13-18/h2-7,11,18,20-23,26-29H,8-10,12-13H2,1H3/t18?,20-,21-,22+,23-,24+/m1/s1
InChIKeyDEAMPWOGRWAAPK-WXEPTXMHSA-N
MW464.94 g/mol
LogP1.79
Rot. Bonds6

About (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol (PubChem CID 58452231) has the molecular formula C24H29ClO7 and a molecular weight of 464.94 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
PubChem CID58452231
Molecular FormulaC24H29ClO7
Molecular Weight464.94 g/mol
Exact Mass464.16
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
SMILESC[C@@]1(c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H29ClO7/c1-24(23(29)22(28)21(27)20(12-26)32-24)16-4-7-19(25)15(11-16)10-14-2-5-17(6-3-14)31-18-8-9-30-13-18/h2-7,11,18,20-23,26-29H,8-10,12-13H2,1H3/t18?,20-,21-,22+,23-,24+/m1/s1
InChIKeyDEAMPWOGRWAAPK-WXEPTXMHSA-N
XLogP1.79
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol with MolForge

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Related Compounds

[2-chloro-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]phenyl]-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone
CID 130355016
(1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 163202753
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952984
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952636
(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
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90127754
2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134331209
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-methoxyoxolane
CID 157117992
(3S)-3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane
CID 118457980
(2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol
CID 71146786

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol (CID 58452231) is (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol is C[C@@]1(c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
The InChIKey is DEAMPWOGRWAAPK-WXEPTXMHSA-N. The full InChI is InChI=1S/C24H29ClO7/c1-24(23(29)22(28)21(27)20(12-26)32-24)16-4-7-19(25)15(11-16)10-14-2-5-17(6-3-14)31-18-8-9-30-13-18/h2-7,11,18,20-23,26-29H,8-10,12-13H2,1H3/t18?,20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol has a molecular weight of 464.94 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol is sourced from PubChem (CID 58452231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).