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

C17H20O4S — CID 10914191

IUPAC(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESCc1ccccc1SC[C@H]1C(=O)O[C@@H]2C[C@](C)(O)C(=O)C[C@@H]21
InChIInChI=1S/C17H20O4S/c1-10-5-3-4-6-14(10)22-9-12-11-7-15(18)17(2,20)8-13(11)21-16(12)19/h3-6,11-13,20H,7-9H2,1-2H3/t11-,12-,13-,17+/m1/s1
InChIKeyGMQWNEPSHHJKAG-ZFRZLUBXSA-N
MW320.41 g/mol
LogP2.36
Rot. Bonds3

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

(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (PubChem CID 10914191) 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-[(2-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-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
PubChem CID10914191
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESCc1ccccc1SC[C@H]1C(=O)O[C@@H]2C[C@](C)(O)C(=O)C[C@@H]21
InChIInChI=1S/C17H20O4S/c1-10-5-3-4-6-14(10)22-9-12-11-7-15(18)17(2,20)8-13(11)21-16(12)19/h3-6,11-13,20H,7-9H2,1-2H3/t11-,12-,13-,17+/m1/s1
InChIKeyGMQWNEPSHHJKAG-ZFRZLUBXSA-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-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione with MolForge

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Related Compounds

(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-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 11088500
(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
(3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 10906243
(E)-7-[2-[(E)-4-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoic acid
CID 11704898
4-(2,3-Dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid
CID 114451124
4-(2,3-Dihydro-1-benzothiophen-2-ylmethoxy)cyclohexane-1-carboxylic acid
CID 114451190

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(2-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-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (CID 10914191) is (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(2-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-[(2-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-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is Cc1ccccc1SC[C@H]1C(=O)O[C@@H]2C[C@](C)(O)C(=O)C[C@@H]21.
What is the InChIKey of (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The InChIKey is GMQWNEPSHHJKAG-ZFRZLUBXSA-N. The full InChI is InChI=1S/C17H20O4S/c1-10-5-3-4-6-14(10)22-9-12-11-7-15(18)17(2,20)8-13(11)21-16(12)19/h3-6,11-13,20H,7-9H2,1-2H3/t11-,12-,13-,17+/m1/s1.
What are the key properties of (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(2-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-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is sourced from PubChem (CID 10914191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).