(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

C25H32O4S2 — CID 139551081

IUPAC(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
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc([C@]45CCCC[C@H]4C5)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H32O4S2/c1-14-6-7-15(23-21(27)20(26)22(28)24(29-23)30-2)11-16(14)12-18-8-9-19(31-18)25-10-4-3-5-17(25)13-25/h6-9,11,17,20-24,26-28H,3-5,10,12-13H2,1-2H3/t17-,20+,21+,22-,23-,24+,25-/m0/s1
InChIKeyKLNWATXRIJWQER-LPAZDLLXSA-N
MW460.66 g/mol
LogP4.32
Rot. Bonds5

About (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

(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 (PubChem CID 139551081) has the molecular formula C25H32O4S2 and a molecular weight of 460.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139551081
Molecular FormulaC25H32O4S2
Molecular Weight460.66 g/mol
Exact Mass460.17
IUPAC Name(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
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc([C@]45CCCC[C@H]4C5)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H32O4S2/c1-14-6-7-15(23-21(27)20(26)22(28)24(29-23)30-2)11-16(14)12-18-8-9-19(31-18)25-10-4-3-5-17(25)13-25/h6-9,11,17,20-24,26-28H,3-5,10,12-13H2,1-2H3/t17-,20+,21+,22-,23-,24+,25-/m0/s1
InChIKeyKLNWATXRIJWQER-LPAZDLLXSA-N
XLogP4.32
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 139551442
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
(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155130160
(4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 162618495
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
(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
sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate
CID 160513579
sodium;[(3S,4R,5S,6R)-5-acetyloxy-2-[3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate;methanolate;(3R,4R,5S,6R)-2-[3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 159717135
(2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155483846
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc([C@]45CCCC[C@H]4C5)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is KLNWATXRIJWQER-LPAZDLLXSA-N. The full InChI is InChI=1S/C25H32O4S2/c1-14-6-7-15(23-21(27)20(26)22(28)24(29-23)30-2)11-16(14)12-18-8-9-19(31-18)25-10-4-3-5-17(25)13-25/h6-9,11,17,20-24,26-28H,3-5,10,12-13H2,1-2H3/t17-,20+,21+,22-,23-,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.66 g/mol, XLogP of 4.32, 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,6R)-2-[3-[[5-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 139551081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).