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

C23H31ClO5 — CID 58596991

IUPAC(2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(CC34CC5CC(CC(C5)C3)C4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H31ClO5/c24-17-2-1-15(22-21(28)20(27)19(26)18(11-25)29-22)6-16(17)10-23-7-12-3-13(8-23)5-14(4-12)9-23/h1-2,6,12-14,18-22,25-28H,3-5,7-11H2/t12?,13?,14?,18-,19-,20+,21-,22+,23?/m1/s1
InChIKeyJSUJNXVPANDWAO-QXJGFFPRSA-N
MW422.95 g/mol
LogP2.61
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58596991) has the molecular formula C23H31ClO5 and a molecular weight of 422.95 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58596991
Molecular FormulaC23H31ClO5
Molecular Weight422.95 g/mol
Exact Mass422.19
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(CC34CC5CC(CC(C5)C3)C4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H31ClO5/c24-17-2-1-15(22-21(28)20(27)19(26)18(11-25)29-22)6-16(17)10-23-7-12-3-13(8-23)5-14(4-12)9-23/h1-2,6,12-14,18-22,25-28H,3-5,7-11H2/t12?,13?,14?,18-,19-,20+,21-,22+,23?/m1/s1
InChIKeyJSUJNXVPANDWAO-QXJGFFPRSA-N
XLogP2.61
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58597025
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(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
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123268965
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70887957
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxolan-3-yl)oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419850
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentyl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46229240
(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71539817
(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66620067
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267184
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45107745

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58596991) is (2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(CC34CC5CC(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-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JSUJNXVPANDWAO-QXJGFFPRSA-N. The full InChI is InChI=1S/C23H31ClO5/c24-17-2-1-15(22-21(28)20(27)19(26)18(11-25)29-22)6-16(17)10-23-7-12-3-13(8-23)5-14(4-12)9-23/h1-2,6,12-14,18-22,25-28H,3-5,7-11H2/t12?,13?,14?,18-,19-,20+,21-,22+,23?/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 422.95 g/mol, XLogP of 2.61, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58596991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).