(2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C19H27ClO8 — CID 69195545

IUPAC(2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCOC1CCC(Oc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)CC1
InChIInChI=1S/C19H27ClO8/c1-26-11-3-5-12(6-4-11)27-14-8-10(2-7-13(14)20)19(25)18(24)17(23)16(22)15(9-21)28-19/h2,7-8,11-12,15-18,21-25H,3-6,9H2,1H3/t11?,12?,15-,16-,17+,18-,19+/m1/s1
InChIKeyBVOZUYJLXINXTG-UFEWFIOWSA-N
MW418.87 g/mol
LogP0.30
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 69195545) has the molecular formula C19H27ClO8 and a molecular weight of 418.87 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID69195545
Molecular FormulaC19H27ClO8
Molecular Weight418.87 g/mol
Exact Mass418.14
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCOC1CCC(Oc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)CC1
InChIInChI=1S/C19H27ClO8/c1-26-11-3-5-12(6-4-11)27-14-8-10(2-7-13(14)20)19(25)18(24)17(23)16(22)15(9-21)28-19/h2,7-8,11-12,15-18,21-25H,3-6,9H2,1H3/t11?,12?,15-,16-,17+,18-,19+/m1/s1
InChIKeyBVOZUYJLXINXTG-UFEWFIOWSA-N
XLogP0.30
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 122415252
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 86602787
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58596990
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(2,6-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140545173
2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140547288
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 86637430
(2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69197918
(2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69196244
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyrimidin-5-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140509295
2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile
CID 143181942

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 69195545) is (2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is COC1CCC(Oc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)CC1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is BVOZUYJLXINXTG-UFEWFIOWSA-N. The full InChI is InChI=1S/C19H27ClO8/c1-26-11-3-5-12(6-4-11)27-14-8-10(2-7-13(14)20)19(25)18(24)17(23)16(22)15(9-21)28-19/h2,7-8,11-12,15-18,21-25H,3-6,9H2,1H3/t11?,12?,15-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 418.87 g/mol, XLogP of 0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 69195545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).