1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione

C17H22O8S — CID 57313007

IUPAC1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione
SMILESCc1ccc(S(O)(O)C(=O)C(=O)[C@H]2OC(C)O[C@@H]3COC(C)O[C@@H]23)cc1
InChIInChI=1S/C17H22O8S/c1-9-4-6-12(7-5-9)26(20,21)17(19)14(18)16-15-13(23-11(3)25-16)8-22-10(2)24-15/h4-7,10-11,13,15-16,20-21H,8H2,1-3H3/t10?,11?,13-,15-,16-/m1/s1
InChIKeyZNJCECFZMKIKQH-MFZPGYNTSA-N
MW386.42 g/mol
LogP2.09
Rot. Bonds3

About 1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione

1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione (PubChem CID 57313007) has the molecular formula C17H22O8S and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione
PubChem CID57313007
Molecular FormulaC17H22O8S
Molecular Weight386.42 g/mol
Exact Mass386.10
IUPAC Name1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione
SMILESCc1ccc(S(O)(O)C(=O)C(=O)[C@H]2OC(C)O[C@@H]3COC(C)O[C@@H]23)cc1
InChIInChI=1S/C17H22O8S/c1-9-4-6-12(7-5-9)26(20,21)17(19)14(18)16-15-13(23-11(3)25-16)8-22-10(2)24-15/h4-7,10-11,13,15-16,20-21H,8H2,1-3H3/t10?,11?,13-,15-,16-/m1/s1
InChIKeyZNJCECFZMKIKQH-MFZPGYNTSA-N
XLogP2.09
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione with MolForge

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Related Compounds

Methyl 8-[(4-methylphenyl)sulfonyloxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate
CID 301579
1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]ethane-1,2-dione
CID 56628744
1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]ethane-1,2-dione
CID 56633095
1-[(3aS,4S,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]ethane-1,2-dione
CID 56635733
[(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate
CID 57070007
1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]ethane-1,2-dione
CID 90932335
[2-(2,6-Dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 10883560

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione?
The IUPAC name of 1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione (CID 57313007) is 1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione.
What is the SMILES notation for 1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione?
The canonical SMILES for 1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione is Cc1ccc(S(O)(O)C(=O)C(=O)[C@H]2OC(C)O[C@@H]3COC(C)O[C@@H]23)cc1.
What is the InChIKey of 1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione?
The InChIKey is ZNJCECFZMKIKQH-MFZPGYNTSA-N. The full InChI is InChI=1S/C17H22O8S/c1-9-4-6-12(7-5-9)26(20,21)17(19)14(18)16-15-13(23-11(3)25-16)8-22-10(2)24-15/h4-7,10-11,13,15-16,20-21H,8H2,1-3H3/t10?,11?,13-,15-,16-/m1/s1.
What are the key properties of 1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione?
1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione has a molecular weight of 386.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione is sourced from PubChem (CID 57313007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).