(2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol

C23H35ClO6 — CID 143181935

IUPAC(2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol
SMILESCOC[C@H]1O[C@@H](c2ccc(Cl)c(OC3CCC(C(C)(C)C)CC3)c2)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C23H35ClO6/c1-23(2,3)14-6-8-15(9-7-14)29-17-11-13(5-10-16(17)24)22-21(27)20(26)19(25)18(30-22)12-28-4/h5,10-11,14-15,18-22,25-27H,6-9,12H2,1-4H3/t14?,15?,18-,19-,20?,21-,22+/m1/s1
InChIKeyZCJDDJZWIWQOEA-PDQAAKFWSA-N
MW442.98 g/mol
LogP3.49
Rot. Bonds5

About (2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol

(2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol (PubChem CID 143181935) has the molecular formula C23H35ClO6 and a molecular weight of 442.98 g/mol. Its IUPAC name is (2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol
PubChem CID143181935
Molecular FormulaC23H35ClO6
Molecular Weight442.98 g/mol
Exact Mass442.21
IUPAC Name(2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol
SMILESCOC[C@H]1O[C@@H](c2ccc(Cl)c(OC3CCC(C(C)(C)C)CC3)c2)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C23H35ClO6/c1-23(2,3)14-6-8-15(9-7-14)29-17-11-13(5-10-16(17)24)22-21(27)20(26)19(25)18(30-22)12-28-4/h5,10-11,14-15,18-22,25-27H,6-9,12H2,1-4H3/t14?,15?,18-,19-,20?,21-,22+/m1/s1
InChIKeyZCJDDJZWIWQOEA-PDQAAKFWSA-N
XLogP3.49
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile
CID 143181942
(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,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol
CID 11511308
2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 90785485
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol
CID 58597057
(2S,3R,4R,5S,6R)-2-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58597025
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 155346414
(2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69195545
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2S)-2-methoxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71206755
2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143172081

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol (CID 143181935) is (2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol is COC[C@H]1O[C@@H](c2ccc(Cl)c(OC3CCC(C(C)(C)C)CC3)c2)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of (2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol?
The InChIKey is ZCJDDJZWIWQOEA-PDQAAKFWSA-N. The full InChI is InChI=1S/C23H35ClO6/c1-23(2,3)14-6-8-15(9-7-14)29-17-11-13(5-10-16(17)24)22-21(27)20(26)19(25)18(30-22)12-28-4/h5,10-11,14-15,18-22,25-27H,6-9,12H2,1-4H3/t14?,15?,18-,19-,20?,21-,22+/m1/s1.
What are the key properties of (2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol?
(2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol has a molecular weight of 442.98 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 143181935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).