2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile

C20H26ClNO6 — CID 143181942

IUPAC2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile
SMILESCOC1CCC(Oc2cc([C@@H]3OC(CC#N)[C@@H](O)C(O)[C@H]3O)ccc2Cl)CC1
InChIInChI=1S/C20H26ClNO6/c1-26-12-3-5-13(6-4-12)27-16-10-11(2-7-14(16)21)20-19(25)18(24)17(23)15(28-20)8-9-22/h2,7,10,12-13,15,17-20,23-25H,3-6,8H2,1H3/t12?,13?,15?,17-,18?,19-,20+/m1/s1
InChIKeyPSWRUMNUNVNHRO-MZACFTOXSA-N
MW411.88 g/mol
LogP2.11
Rot. Bonds5

About 2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile

2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile (PubChem CID 143181942) has the molecular formula C20H26ClNO6 and a molecular weight of 411.88 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile
PubChem CID143181942
Molecular FormulaC20H26ClNO6
Molecular Weight411.88 g/mol
Exact Mass411.14
IUPAC Name2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile
SMILESCOC1CCC(Oc2cc([C@@H]3OC(CC#N)[C@@H](O)C(O)[C@H]3O)ccc2Cl)CC1
InChIInChI=1S/C20H26ClNO6/c1-26-12-3-5-13(6-4-12)27-16-10-11(2-7-14(16)21)20-19(25)18(24)17(23)15(28-20)8-9-22/h2,7,10,12-13,15,17-20,23-25H,3-6,8H2,1H3/t12?,13?,15?,17-,18?,19-,20+/m1/s1
InChIKeyPSWRUMNUNVNHRO-MZACFTOXSA-N
XLogP2.11
TPSA112.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 143181935
(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol
CID 11511308
(2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69195545
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol
CID 58597057
2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143172081
2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 90785485
(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
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-methoxyoxolane
CID 157117992
(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
2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile
CID 58587512

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile?
The IUPAC name of 2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile (CID 143181942) is 2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile?
The canonical SMILES for 2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile is COC1CCC(Oc2cc([C@@H]3OC(CC#N)[C@@H](O)C(O)[C@H]3O)ccc2Cl)CC1.
What is the InChIKey of 2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile?
The InChIKey is PSWRUMNUNVNHRO-MZACFTOXSA-N. The full InChI is InChI=1S/C20H26ClNO6/c1-26-12-3-5-13(6-4-12)27-16-10-11(2-7-14(16)21)20-19(25)18(24)17(23)15(28-20)8-9-22/h2,7,10,12-13,15,17-20,23-25H,3-6,8H2,1H3/t12?,13?,15?,17-,18?,19-,20+/m1/s1.
What are the key properties of 2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile?
2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile has a molecular weight of 411.88 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile is sourced from PubChem (CID 143181942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).