(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione

C17H20O4S — CID 11088500

IUPAC(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESCc1ccc(SC[C@H]2C(=O)O[C@@H]3C[C@](C)(O)C(=O)C[C@@H]32)cc1
InChIInChI=1S/C17H20O4S/c1-10-3-5-11(6-4-10)22-9-13-12-7-15(18)17(2,20)8-14(12)21-16(13)19/h3-6,12-14,20H,7-9H2,1-2H3/t12-,13-,14-,17+/m1/s1
InChIKeyMUUOKXFJOJVSEU-WBOJAVRRSA-N
MW320.41 g/mol
LogP2.36
Rot. Bonds3

About (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione

(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (PubChem CID 11088500) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
PubChem CID11088500
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESCc1ccc(SC[C@H]2C(=O)O[C@@H]3C[C@](C)(O)C(=O)C[C@@H]32)cc1
InChIInChI=1S/C17H20O4S/c1-10-3-5-11(6-4-10)22-9-13-12-7-15(18)17(2,20)8-14(12)21-16(13)19/h3-6,12-14,20H,7-9H2,1-2H3/t12-,13-,14-,17+/m1/s1
InChIKeyMUUOKXFJOJVSEU-WBOJAVRRSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

Diethyl 4-hydroxy-4-methyl-2-[4-(methylthio)phenyl]-6-oxo-1,3-cyclohexanedicarboxylate
CID 2940153
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 10914191
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 11013721
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(3-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 11131013
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 101104996
diethyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1309309
Dimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 4154306
diethyl (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7242596
diethyl (1S,2R,3S,4S)-4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7242598
diethyl (1R,2S,3S,4S)-4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7242599
diethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7242600
(3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 10906243

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The IUPAC name of (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (CID 11088500) is (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione.
What is the SMILES notation for (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The canonical SMILES for (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is Cc1ccc(SC[C@H]2C(=O)O[C@@H]3C[C@](C)(O)C(=O)C[C@@H]32)cc1.
What is the InChIKey of (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The InChIKey is MUUOKXFJOJVSEU-WBOJAVRRSA-N. The full InChI is InChI=1S/C17H20O4S/c1-10-3-5-11(6-4-10)22-9-13-12-7-15(18)17(2,20)8-14(12)21-16(13)19/h3-6,12-14,20H,7-9H2,1-2H3/t12-,13-,14-,17+/m1/s1.
What are the key properties of (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione has a molecular weight of 320.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is sourced from PubChem (CID 11088500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).