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

C26H32O4S — CID 155130160

IUPAC(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1OC(c2ccc(C)c(Cc3ccc(C4=CCCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H32O4S/c1-16-8-11-20(25-23(28)22(27)24(29)26(30-25)31-2)15-21(16)14-17-9-12-19(13-10-17)18-6-4-3-5-7-18/h6,8-13,15,22-29H,3-5,7,14H2,1-2H3/t22-,23-,24+,25?,26-/m1/s1
InChIKeyDDJHSBVHBYPDRL-SHYRQKFKSA-N
MW440.61 g/mol
LogP4.39
Rot. Bonds5

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

(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 155130160) has the molecular formula C26H32O4S and a molecular weight of 440.61 g/mol. Its IUPAC name is (3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID155130160
Molecular FormulaC26H32O4S
Molecular Weight440.61 g/mol
Exact Mass440.20
IUPAC Name(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1OC(c2ccc(C)c(Cc3ccc(C4=CCCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H32O4S/c1-16-8-11-20(25-23(28)22(27)24(29)26(30-25)31-2)15-21(16)14-17-9-12-19(13-10-17)18-6-4-3-5-7-18/h6,8-13,15,22-29H,3-5,7,14H2,1-2H3/t22-,23-,24+,25?,26-/m1/s1
InChIKeyDDJHSBVHBYPDRL-SHYRQKFKSA-N
XLogP4.39
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-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

(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
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-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155483846
[(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
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
(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
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-[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,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 169296425
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 155130160) is (3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@H]1OC(c2ccc(C)c(Cc3ccc(C4=CCCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is DDJHSBVHBYPDRL-SHYRQKFKSA-N. The full InChI is InChI=1S/C26H32O4S/c1-16-8-11-20(25-23(28)22(27)24(29)26(30-25)31-2)15-21(16)14-17-9-12-19(13-10-17)18-6-4-3-5-7-18/h6,8-13,15,22-29H,3-5,7,14H2,1-2H3/t22-,23-,24+,25?,26-/m1/s1.
What are the key properties of (3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 440.61 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 155130160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).