(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

C28H33ClO6S — CID 139551163

IUPAC(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
SMILESCS[C@H]1OC(c2ccc(Cl)c(Cc3ccc(C45CCC6(CC4C5)OCCO6)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H33ClO6S/c1-36-26-24(32)22(30)23(31)25(35-26)17-4-7-21(29)18(13-17)12-16-2-5-19(6-3-16)27-8-9-28(15-20(27)14-27)33-10-11-34-28/h2-7,13,20,22-26,30-32H,8-12,14-15H2,1H3/t20?,22-,23-,24+,25?,26-,27?/m1/s1
InChIKeyBHJFIJSOESTSMX-FXSUUTOBSA-N
MW533.09 g/mol
LogP3.96
Rot. Bonds5

About (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

(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 (PubChem CID 139551163) has the molecular formula C28H33ClO6S and a molecular weight of 533.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139551163
Molecular FormulaC28H33ClO6S
Molecular Weight533.09 g/mol
Exact Mass532.17
IUPAC Name(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
SMILESCS[C@H]1OC(c2ccc(Cl)c(Cc3ccc(C45CCC6(CC4C5)OCCO6)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H33ClO6S/c1-36-26-24(32)22(30)23(31)25(35-26)17-4-7-21(29)18(13-17)12-16-2-5-19(6-3-16)27-8-9-28(15-20(27)14-27)33-10-11-34-28/h2-7,13,20,22-26,30-32H,8-12,14-15H2,1H3/t20?,22-,23-,24+,25?,26-,27?/m1/s1
InChIKeyBHJFIJSOESTSMX-FXSUUTOBSA-N
XLogP3.96
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.09
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155483846
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
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70887957
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,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
(4R,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 162618495
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol
CID 66885069
(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
(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155130160
2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 90785485
(3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol
CID 170242742

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS[C@H]1OC(c2ccc(Cl)c(Cc3ccc(C45CCC6(CC4C5)OCCO6)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is BHJFIJSOESTSMX-FXSUUTOBSA-N. The full InChI is InChI=1S/C28H33ClO6S/c1-36-26-24(32)22(30)23(31)25(35-26)17-4-7-21(29)18(13-17)12-16-2-5-19(6-3-16)27-8-9-28(15-20(27)14-27)33-10-11-34-28/h2-7,13,20,22-26,30-32H,8-12,14-15H2,1H3/t20?,22-,23-,24+,25?,26-,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 533.09 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139551163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).