(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C24H28F2O4 — CID 24768950

IUPAC(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](c2ccc(C3CC3)c(Cc3ccc(C(F)F)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H28F2O4/c25-24(26)15-3-1-13(2-4-15)9-17-10-16(7-8-19(17)14-5-6-14)20-11-18(12-27)21(28)23(30)22(20)29/h1-4,7-8,10,14,18,20-24,27-30H,5-6,9,11-12H2/t18-,20+,21-,22+,23+/m1/s1
InChIKeyKJEWXZDOEVAAKX-GMISPTPDSA-N
MW418.48 g/mol
LogP3.27
Rot. Bonds6

About (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 24768950) has the molecular formula C24H28F2O4 and a molecular weight of 418.48 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID24768950
Molecular FormulaC24H28F2O4
Molecular Weight418.48 g/mol
Exact Mass418.20
IUPAC Name(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](c2ccc(C3CC3)c(Cc3ccc(C(F)F)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H28F2O4/c25-24(26)15-3-1-13(2-4-15)9-17-10-16(7-8-19(17)14-5-6-14)20-11-18(12-27)21(28)23(30)22(20)29/h1-4,7-8,10,14,18,20-24,27-30H,5-6,9,11-12H2/t18-,20+,21-,22+,23+/m1/s1
InChIKeyKJEWXZDOEVAAKX-GMISPTPDSA-N
XLogP3.27
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol with MolForge

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Related Compounds

(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 24768952
1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone
CID 24769658
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267208
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267202
(2S,3R,4R,5S,6R)-2-[3-[(4-bromophenyl)methyl]-4-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267200
(2R,4R,6S)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726154
(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 45107747
(2R,4R,6S)-2-[4-cyclopropyl-3-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143726330
(1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 118084694
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123259118
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
CID 11718002
[2-(3-fluorophenyl)cyclopropyl]methanol
CID 53275735

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 24768950) is (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is OC[C@H]1C[C@@H](c2ccc(C3CC3)c(Cc3ccc(C(F)F)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is KJEWXZDOEVAAKX-GMISPTPDSA-N. The full InChI is InChI=1S/C24H28F2O4/c25-24(26)15-3-1-13(2-4-15)9-17-10-16(7-8-19(17)14-5-6-14)20-11-18(12-27)21(28)23(30)22(20)29/h1-4,7-8,10,14,18,20-24,27-30H,5-6,9,11-12H2/t18-,20+,21-,22+,23+/m1/s1.
What are the key properties of (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 418.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 24768950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).