(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol

C27H37ClO8 — CID 134256507

IUPAC(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol
SMILESCCOc1ccc(C(OC(C)C)c2cc([C@]3(OC(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C27H37ClO8/c1-6-33-19-10-7-17(8-11-19)25(34-15(2)3)20-13-18(9-12-21(20)28)27(35-16(4)5)26(32)24(31)23(30)22(14-29)36-27/h7-13,15-16,22-26,29-32H,6,14H2,1-5H3/t22-,23-,24+,25?,26-,27+/m1/s1
InChIKeyAFHBGBLIPXWDOH-JORCJVEWSA-N
MW525.04 g/mol
LogP3.30
Rot. Bonds10

About (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol (PubChem CID 134256507) has the molecular formula C27H37ClO8 and a molecular weight of 525.04 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol
PubChem CID134256507
Molecular FormulaC27H37ClO8
Molecular Weight525.04 g/mol
Exact Mass524.22
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol
SMILESCCOc1ccc(C(OC(C)C)c2cc([C@]3(OC(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C27H37ClO8/c1-6-33-19-10-7-17(8-11-19)25(34-15(2)3)20-13-18(9-12-21(20)28)27(35-16(4)5)26(32)24(31)23(30)22(14-29)36-27/h7-13,15-16,22-26,29-32H,6,14H2,1-5H3/t22-,23-,24+,25?,26-,27+/m1/s1
InChIKeyAFHBGBLIPXWDOH-JORCJVEWSA-N
XLogP3.30
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.04
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134256543
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90877256
(2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 171034950
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-prop-2-enoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 86729319
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 67153945
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane
CID 160684470
2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol
CID 142285564
(2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 56599351
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol
CID 59467879
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol (CID 134256507) is (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol is CCOc1ccc(C(OC(C)C)c2cc([C@]3(OC(C)C)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-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol?
The InChIKey is AFHBGBLIPXWDOH-JORCJVEWSA-N. The full InChI is InChI=1S/C27H37ClO8/c1-6-33-19-10-7-17(8-11-19)25(34-15(2)3)20-13-18(9-12-21(20)28)27(35-16(4)5)26(32)24(31)23(30)22(14-29)36-27/h7-13,15-16,22-26,29-32H,6,14H2,1-5H3/t22-,23-,24+,25?,26-,27+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol has a molecular weight of 525.04 g/mol, XLogP of 3.30, 10 rotatable bonds, 4 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-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol is sourced from PubChem (CID 134256507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).