[(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate

C19H22O14S — CID 57070007

IUPAC[(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate
SMILESCC(=O)OC(O)C(=O)[C@](O)(OC(C)=O)[C@@](O)(OC(C)=O)C(=O)C(=O)S(O)(O)c1ccc(C)cc1
InChIInChI=1S/C19H22O14S/c1-9-5-7-13(8-6-9)34(29,30)17(26)15(24)19(28,33-12(4)22)18(27,32-11(3)21)14(23)16(25)31-10(2)20/h5-8,16,25,27-30H,1-4H3/t16?,18-,19-/m0/s1
InChIKeyPVILIDVMRYLGCV-MSYFUGIWSA-N
MW506.44 g/mol
LogP-0.85
Rot. Bonds9

About [(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate

[(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate (PubChem CID 57070007) has the molecular formula C19H22O14S and a molecular weight of 506.44 g/mol. Its IUPAC name is [(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate.

Molecular Properties

Compound Name[(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate
PubChem CID57070007
Molecular FormulaC19H22O14S
Molecular Weight506.44 g/mol
Exact Mass506.07
IUPAC Name[(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate
SMILESCC(=O)OC(O)C(=O)[C@](O)(OC(C)=O)[C@@](O)(OC(C)=O)C(=O)C(=O)S(O)(O)c1ccc(C)cc1
InChIInChI=1S/C19H22O14S/c1-9-5-7-13(8-6-9)34(29,30)17(26)15(24)19(28,33-12(4)22)18(27,32-11(3)21)14(23)16(25)31-10(2)20/h5-8,16,25,27-30H,1-4H3/t16?,18-,19-/m0/s1
InChIKeyPVILIDVMRYLGCV-MSYFUGIWSA-N
XLogP-0.85
TPSA231.26 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
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)-lambda4-sulfanyl]ethane-1,2-dione
CID 57313007

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate?
The IUPAC name of [(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate (CID 57070007) is [(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate.
What is the SMILES notation for [(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate?
The canonical SMILES for [(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate is CC(=O)OC(O)C(=O)[C@](O)(OC(C)=O)[C@@](O)(OC(C)=O)C(=O)C(=O)S(O)(O)c1ccc(C)cc1.
What is the InChIKey of [(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate?
The InChIKey is PVILIDVMRYLGCV-MSYFUGIWSA-N. The full InChI is InChI=1S/C19H22O14S/c1-9-5-7-13(8-6-9)34(29,30)17(26)15(24)19(28,33-12(4)22)18(27,32-11(3)21)14(23)16(25)31-10(2)20/h5-8,16,25,27-30H,1-4H3/t16?,18-,19-/m0/s1.
What are the key properties of [(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate?
[(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate has a molecular weight of 506.44 g/mol, XLogP of -0.85, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate is sourced from PubChem (CID 57070007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).