(2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol

C27H34F2O4S — CID 155483846

IUPAC(2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCCc1ccc([C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C27H34F2O4S/c1-3-17-8-9-20(25-23(31)22(30)24(32)26(33-25)34-2)15-21(17)14-16-4-6-18(7-5-16)19-10-12-27(28,29)13-11-19/h4-9,15,19,22-26,30-32H,3,10-14H2,1-2H3/t22-,23-,24+,25+,26-/m1/s1
InChIKeyYNXHXXLNTBCQQD-PUHDZGQXSA-N
MW492.63 g/mol
LogP4.98
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 155483846) has the molecular formula C27H34F2O4S and a molecular weight of 492.63 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID155483846
Molecular FormulaC27H34F2O4S
Molecular Weight492.63 g/mol
Exact Mass492.21
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCCc1ccc([C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C27H34F2O4S/c1-3-17-8-9-20(25-23(31)22(30)24(32)26(33-25)34-2)15-21(17)14-16-4-6-18(7-5-16)19-10-12-27(28,29)13-11-19/h4-9,15,19,22-26,30-32H,3,10-14H2,1-2H3/t22-,23-,24+,25+,26-/m1/s1
InChIKeyYNXHXXLNTBCQQD-PUHDZGQXSA-N
XLogP4.98
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol with MolForge

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Related Compounds

(4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 162618495
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 139551163
(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155130160
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
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 66562003
4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-ethylbutanamide
CID 133081796
N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide
CID 170392454
(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-[3-[[5-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 139551081
2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid
CID 133081772
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 169296425
2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 90785485

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 155483846) is (2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol is CCc1ccc([C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(C2CCC(F)(F)CC2)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is YNXHXXLNTBCQQD-PUHDZGQXSA-N. The full InChI is InChI=1S/C27H34F2O4S/c1-3-17-8-9-20(25-23(31)22(30)24(32)26(33-25)34-2)15-21(17)14-16-4-6-18(7-5-16)19-10-12-27(28,29)13-11-19/h4-9,15,19,22-26,30-32H,3,10-14H2,1-2H3/t22-,23-,24+,25+,26-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 492.63 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 155483846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).