(4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol

C26H30F2O4S — CID 162618495

IUPAC(4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1OC(c2ccc(C)c(Cc3ccc(C4=CCC(F)(F)CC4)cc3)c2)C(O)[C@@H](O)C1O
InChIInChI=1S/C26H30F2O4S/c1-15-3-6-19(24-22(30)21(29)23(31)25(32-24)33-2)14-20(15)13-16-4-7-17(8-5-16)18-9-11-26(27,28)12-10-18/h3-9,14,21-25,29-31H,10-13H2,1-2H3/t21-,22?,23?,24?,25-/m1/s1
InChIKeyDNDBSZWVGHZLPA-DXJDGRJYSA-N
MW476.59 g/mol
LogP4.63
Rot. Bonds5

About (4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol

(4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 162618495) has the molecular formula C26H30F2O4S and a molecular weight of 476.59 g/mol. Its IUPAC name is (4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID162618495
Molecular FormulaC26H30F2O4S
Molecular Weight476.59 g/mol
Exact Mass476.18
IUPAC Name(4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1OC(c2ccc(C)c(Cc3ccc(C4=CCC(F)(F)CC4)cc3)c2)C(O)[C@@H](O)C1O
InChIInChI=1S/C26H30F2O4S/c1-15-3-6-19(24-22(30)21(29)23(31)25(32-24)33-2)14-20(15)13-16-4-7-17(8-5-16)18-9-11-26(27,28)12-10-18/h3-9,14,21-25,29-31H,10-13H2,1-2H3/t21-,22?,23?,24?,25-/m1/s1
InChIKeyDNDBSZWVGHZLPA-DXJDGRJYSA-N
XLogP4.63
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155130160
(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
CID 158985181
(2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155483846
N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide
CID 133081852
2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide
CID 133081846
(2S,3R,4R,5S,6R)-2-[3-[[4-(1-hydroxycyclobutyl)phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67579450
(2S,3R,4R,5S,6R)-2-[3-[[5-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 139551081
[(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate
CID 129287881
1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea
CID 133081788
(2R,3R,4R,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412884
(2S,3R,4R,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412797
3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde
CID 87978139

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 162618495) is (4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@H]1OC(c2ccc(C)c(Cc3ccc(C4=CCC(F)(F)CC4)cc3)c2)C(O)[C@@H](O)C1O.
What is the InChIKey of (4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is DNDBSZWVGHZLPA-DXJDGRJYSA-N. The full InChI is InChI=1S/C26H30F2O4S/c1-15-3-6-19(24-22(30)21(29)23(31)25(32-24)33-2)14-20(15)13-16-4-7-17(8-5-16)18-9-11-26(27,28)12-10-18/h3-9,14,21-25,29-31H,10-13H2,1-2H3/t21-,22?,23?,24?,25-/m1/s1.
What are the key properties of (4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
(4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 476.59 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 162618495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).