(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione

C20H20O4S — CID 11013721

IUPAC(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESC[C@]1(O)C[C@H]2OC(=O)[C@H](CSc3ccc4ccccc4c3)[C@H]2CC1=O
InChIInChI=1S/C20H20O4S/c1-20(23)10-17-15(9-18(20)21)16(19(22)24-17)11-25-14-7-6-12-4-2-3-5-13(12)8-14/h2-8,15-17,23H,9-11H2,1H3/t15-,16-,17-,20+/m1/s1
InChIKeyWKCNRVOVTIKWDG-VIPLHTEESA-N
MW356.44 g/mol
LogP3.20
Rot. Bonds3

About (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione

(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (PubChem CID 11013721) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
PubChem CID11013721
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESC[C@]1(O)C[C@H]2OC(=O)[C@H](CSc3ccc4ccccc4c3)[C@H]2CC1=O
InChIInChI=1S/C20H20O4S/c1-20(23)10-17-15(9-18(20)21)16(19(22)24-17)11-25-14-7-6-12-4-2-3-5-13(12)8-14/h2-8,15-17,23H,9-11H2,1H3/t15-,16-,17-,20+/m1/s1
InChIKeyWKCNRVOVTIKWDG-VIPLHTEESA-N
XLogP3.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The IUPAC name of (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) is (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-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-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The canonical SMILES for (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is C[C@]1(O)C[C@H]2OC(=O)[C@H](CSc3ccc4ccccc4c3)[C@H]2CC1=O.
What is the InChIKey of (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The InChIKey is WKCNRVOVTIKWDG-VIPLHTEESA-N. The full InChI is InChI=1S/C20H20O4S/c1-20(23)10-17-15(9-18(20)21)16(19(22)24-17)11-25-14-7-6-12-4-2-3-5-13(12)8-14/h2-8,15-17,23H,9-11H2,1H3/t15-,16-,17-,20+/m1/s1.
What are the key properties of (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione has a molecular weight of 356.44 g/mol, XLogP of 3.20, 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-(naphthalen-2-ylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is sourced from PubChem (CID 11013721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).