(2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H29ClO6 — CID 58597025

IUPAC(2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(OC34CC5CC(CC(C5)C3)C4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H29ClO6/c23-15-2-1-14(21-20(27)19(26)18(25)17(10-24)28-21)6-16(15)29-22-7-11-3-12(8-22)5-13(4-11)9-22/h1-2,6,11-13,17-21,24-27H,3-5,7-10H2/t11?,12?,13?,17-,18-,19+,20-,21+,22?/m1/s1
InChIKeyJZCYPCFTPNBMSW-ZKPYFHTMSA-N
MW424.92 g/mol
LogP2.20
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58597025) has the molecular formula C22H29ClO6 and a molecular weight of 424.92 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58597025
Molecular FormulaC22H29ClO6
Molecular Weight424.92 g/mol
Exact Mass424.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(OC34CC5CC(CC(C5)C3)C4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H29ClO6/c23-15-2-1-14(21-20(27)19(26)18(25)17(10-24)28-21)6-16(15)29-22-7-11-3-12(8-22)5-13(4-11)9-22/h1-2,6,11-13,17-21,24-27H,3-5,7-10H2/t11?,12?,13?,17-,18-,19+,20-,21+,22?/m1/s1
InChIKeyJZCYPCFTPNBMSW-ZKPYFHTMSA-N
XLogP2.20
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58596991
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58596990
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
(2R,3S,4R,5S,6R)-2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730535
2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78161852
(3R,4R,5S,6R)-2-[3-[[4-(3-bicyclo[3.1.0]hexanyloxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71498872
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
(2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154638802
2-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72671973
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxybutoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927485

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58597025) is (2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(OC34CC5CC(CC(C5)C3)C4)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JZCYPCFTPNBMSW-ZKPYFHTMSA-N. The full InChI is InChI=1S/C22H29ClO6/c23-15-2-1-14(21-20(27)19(26)18(25)17(10-24)28-21)6-16(15)29-22-7-11-3-12(8-22)5-13(4-11)9-22/h1-2,6,11-13,17-21,24-27H,3-5,7-10H2/t11?,12?,13?,17-,18-,19+,20-,21+,22?/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 424.92 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58597025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).