(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol

C19H26ClFO6 — CID 11654335

IUPAC(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol
SMILESCOC1CCC(Oc2cc([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)CC1
InChIInChI=1S/C19H26ClFO6/c1-25-11-3-5-12(6-4-11)26-14-8-10(2-7-13(14)20)19-18(24)17(23)16(22)15(9-21)27-19/h2,7-8,11-12,15-19,22-24H,3-6,9H2,1H3/t11?,12?,15-,16-,17+,18-,19+/m1/s1
InChIKeyGBKZPPKZSFCGCY-UFEWFIOWSA-N
MW404.86 g/mol
LogP2.17
Rot. Bonds5

About (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol (PubChem CID 11654335) has the molecular formula C19H26ClFO6 and a molecular weight of 404.86 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol
PubChem CID11654335
Molecular FormulaC19H26ClFO6
Molecular Weight404.86 g/mol
Exact Mass404.14
IUPAC Name(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol
SMILESCOC1CCC(Oc2cc([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)CC1
InChIInChI=1S/C19H26ClFO6/c1-25-11-3-5-12(6-4-11)26-14-8-10(2-7-13(14)20)19-18(24)17(23)16(22)15(9-21)27-19/h2,7-8,11-12,15-19,22-24H,3-6,9H2,1H3/t11?,12?,15-,16-,17+,18-,19+/m1/s1
InChIKeyGBKZPPKZSFCGCY-UFEWFIOWSA-N
XLogP2.17
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol (CID 11654335) is (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol is COC1CCC(Oc2cc([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)CC1.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
The InChIKey is GBKZPPKZSFCGCY-UFEWFIOWSA-N. The full InChI is InChI=1S/C19H26ClFO6/c1-25-11-3-5-12(6-4-11)26-14-8-10(2-7-13(14)20)19-18(24)17(23)16(22)15(9-21)27-19/h2,7-8,11-12,15-19,22-24H,3-6,9H2,1H3/t11?,12?,15-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol has a molecular weight of 404.86 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11654335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).