(3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid

C21H30O10S2 — CID 18604536

IUPAC(3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid
SMILESCSCOC1(C(=O)O)C[C@@]2(C)OC(C)(C)O[C@H]2[C@@H]([C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C21H30O10S2/c1-13-6-8-14(9-7-13)33(25,26)28-10-15(22)16-17-20(4,31-19(2,3)30-17)11-21(29-16,18(23)24)27-12-32-5/h6-9,15-17,22H,10-12H2,1-5H3,(H,23,24)/t15-,16-,17+,20-,21?/m1/s1
InChIKeyBDGRKGNZECPLID-NOSRPZSHSA-N
MW506.60 g/mol
LogP1.88
Rot. Bonds9

About (3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid

(3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid (PubChem CID 18604536) has the molecular formula C21H30O10S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid
PubChem CID18604536
Molecular FormulaC21H30O10S2
Molecular Weight506.60 g/mol
Exact Mass506.13
IUPAC Name(3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid
SMILESCSCOC1(C(=O)O)C[C@@]2(C)OC(C)(C)O[C@H]2[C@@H]([C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C21H30O10S2/c1-13-6-8-14(9-7-13)33(25,26)28-10-15(22)16-17-20(4,31-19(2,3)30-17)11-21(29-16,18(23)24)27-12-32-5/h6-9,15-17,22H,10-12H2,1-5H3,(H,23,24)/t15-,16-,17+,20-,21?/m1/s1
InChIKeyBDGRKGNZECPLID-NOSRPZSHSA-N
XLogP1.88
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid?
The IUPAC name of (3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid (CID 18604536) is (3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid.
What is the SMILES notation for (3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid?
The canonical SMILES for (3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid is CSCOC1(C(=O)O)C[C@@]2(C)OC(C)(C)O[C@H]2[C@@H]([C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of (3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid?
The InChIKey is BDGRKGNZECPLID-NOSRPZSHSA-N. The full InChI is InChI=1S/C21H30O10S2/c1-13-6-8-14(9-7-13)33(25,26)28-10-15(22)16-17-20(4,31-19(2,3)30-17)11-21(29-16,18(23)24)27-12-32-5/h6-9,15-17,22H,10-12H2,1-5H3,(H,23,24)/t15-,16-,17+,20-,21?/m1/s1.
What are the key properties of (3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid?
(3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid has a molecular weight of 506.60 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid is sourced from PubChem (CID 18604536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).