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

C19H22ClF3O5 — CID 11546312

IUPAC(2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(OC3CCC(=C(F)F)CC3)c2)O[C@H](CF)[C@H]1O
InChIInChI=1S/C19H22ClF3O5/c20-12-6-3-10(18-17(26)16(25)15(24)14(8-21)28-18)7-13(12)27-11-4-1-9(2-5-11)19(22)23/h3,6-7,11,14-18,24-26H,1-2,4-5,8H2/t14-,15-,16+,17-,18+/m1/s1
InChIKeyLSHIWWWAJIBVBD-SFFUCWETSA-N
MW422.83 g/mol
LogP3.30
Rot. Bonds4

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

(2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol (PubChem CID 11546312) has the molecular formula C19H22ClF3O5 and a molecular weight of 422.83 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol
PubChem CID11546312
Molecular FormulaC19H22ClF3O5
Molecular Weight422.83 g/mol
Exact Mass422.11
IUPAC Name(2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(OC3CCC(=C(F)F)CC3)c2)O[C@H](CF)[C@H]1O
InChIInChI=1S/C19H22ClF3O5/c20-12-6-3-10(18-17(26)16(25)15(24)14(8-21)28-18)7-13(12)27-11-4-1-9(2-5-11)19(22)23/h3,6-7,11,14-18,24-26H,1-2,4-5,8H2/t14-,15-,16+,17-,18+/m1/s1
InChIKeyLSHIWWWAJIBVBD-SFFUCWETSA-N
XLogP3.30
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol (CID 11546312) is (2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(OC3CCC(=C(F)F)CC3)c2)O[C@H](CF)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
The InChIKey is LSHIWWWAJIBVBD-SFFUCWETSA-N. The full InChI is InChI=1S/C19H22ClF3O5/c20-12-6-3-10(18-17(26)16(25)15(24)14(8-21)28-18)7-13(12)27-11-4-1-9(2-5-11)19(22)23/h3,6-7,11,14-18,24-26H,1-2,4-5,8H2/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol has a molecular weight of 422.83 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-[4-chloro-3-[4-(difluoromethylidene)cyclohexyl]oxyphenyl]-6-(fluoromethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11546312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).