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

C16H18O4S — CID 101104996

IUPAC(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESC[C@]1(O)C[C@H]2OC(=O)[C@H](CSc3ccccc3)[C@H]2CC1=O
InChIInChI=1S/C16H18O4S/c1-16(19)8-13-11(7-14(16)17)12(15(18)20-13)9-21-10-5-3-2-4-6-10/h2-6,11-13,19H,7-9H2,1H3/t11-,12-,13-,16+/m1/s1
InChIKeyDJDZFSVZUPGQSI-JXFSHQFZSA-N
MW306.38 g/mol
LogP2.05
Rot. Bonds3

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

(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (PubChem CID 101104996) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
PubChem CID101104996
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESC[C@]1(O)C[C@H]2OC(=O)[C@H](CSc3ccccc3)[C@H]2CC1=O
InChIInChI=1S/C16H18O4S/c1-16(19)8-13-11(7-14(16)17)12(15(18)20-13)9-21-10-5-3-2-4-6-10/h2-6,11-13,19H,7-9H2,1H3/t11-,12-,13-,16+/m1/s1
InChIKeyDJDZFSVZUPGQSI-JXFSHQFZSA-N
XLogP2.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-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-(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
2-Ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 142660674
(3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid
CID 10671904
(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-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The IUPAC name of (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (CID 101104996) is (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-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-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The canonical SMILES for (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is C[C@]1(O)C[C@H]2OC(=O)[C@H](CSc3ccccc3)[C@H]2CC1=O.
What is the InChIKey of (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The InChIKey is DJDZFSVZUPGQSI-JXFSHQFZSA-N. The full InChI is InChI=1S/C16H18O4S/c1-16(19)8-13-11(7-14(16)17)12(15(18)20-13)9-21-10-5-3-2-4-6-10/h2-6,11-13,19H,7-9H2,1H3/t11-,12-,13-,16+/m1/s1.
What are the key properties of (3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione has a molecular weight of 306.38 g/mol, XLogP of 2.05, 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-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is sourced from PubChem (CID 101104996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).