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)-λ4-sulfanyl]ethane-1,2-dione

C16H20O8S — CID 56635733

IUPAC1-[(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)-λ4-sulfanyl]ethane-1,2-dione
SMILESCc1ccc(S(O)(O)C(=O)C(=O)[C@H]2O[C@H](O)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C16H20O8S/c1-8-4-6-9(7-5-8)25(20,21)15(19)10(17)11-12-13(14(18)22-11)24-16(2,3)23-12/h4-7,11-14,18,20-21H,1-3H3/t11-,12+,13+,14+/m1/s1
InChIKeyRUMPWDMEBMJODA-RFGFWPKPSA-N
MW372.40 g/mol
LogP1.44
Rot. Bonds3

About 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)-λ4-sulfanyl]ethane-1,2-dione

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)-λ4-sulfanyl]ethane-1,2-dione (PubChem CID 56635733) has the molecular formula C16H20O8S and a molecular weight of 372.40 g/mol. Its IUPAC name is 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)-λ4-sulfanyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(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)-λ4-sulfanyl]ethane-1,2-dione
PubChem CID56635733
Molecular FormulaC16H20O8S
Molecular Weight372.40 g/mol
Exact Mass372.09
IUPAC Name1-[(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)-λ4-sulfanyl]ethane-1,2-dione
SMILESCc1ccc(S(O)(O)C(=O)C(=O)[C@H]2O[C@H](O)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C16H20O8S/c1-8-4-6-9(7-5-8)25(20,21)15(19)10(17)11-12-13(14(18)22-11)24-16(2,3)23-12/h4-7,11-14,18,20-21H,1-3H3/t11-,12+,13+,14+/m1/s1
InChIKeyRUMPWDMEBMJODA-RFGFWPKPSA-N
XLogP1.44
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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)-λ4-sulfanyl]ethane-1,2-dione with MolForge

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Related Compounds

Furanidin-3-carboxylic acid, 2,3-dimethylmethylenedioxo-3-hydroxy-
CID 593175
methyl (3aR,5S,6R,6aS)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate
CID 11338601
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
[(3S,4S)-3,4-diacetyloxy-6-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]-1,3,4-trihydroxy-2,5,6-trioxohexyl] acetate
CID 57070007
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
Methyl (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-({[(4-methylphenyl)sulfonyl]oxy}methyl)dihydrofuro[2,3-d][1,3]dioxole-3a(5H)-carboxylate
CID 86591977
(3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid
CID 87831380
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
[(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 152749913
[(2R)-2-[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10861636
[(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 100925569

Frequently Asked Questions

What is the IUPAC name of 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)-λ4-sulfanyl]ethane-1,2-dione?
The IUPAC name of 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)-λ4-sulfanyl]ethane-1,2-dione (CID 56635733) is 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)-λ4-sulfanyl]ethane-1,2-dione.
What is the SMILES notation for 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)-λ4-sulfanyl]ethane-1,2-dione?
The canonical SMILES for 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)-λ4-sulfanyl]ethane-1,2-dione is Cc1ccc(S(O)(O)C(=O)C(=O)[C@H]2O[C@H](O)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of 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)-λ4-sulfanyl]ethane-1,2-dione?
The InChIKey is RUMPWDMEBMJODA-RFGFWPKPSA-N. The full InChI is InChI=1S/C16H20O8S/c1-8-4-6-9(7-5-8)25(20,21)15(19)10(17)11-12-13(14(18)22-11)24-16(2,3)23-12/h4-7,11-14,18,20-21H,1-3H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of 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)-λ4-sulfanyl]ethane-1,2-dione?
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)-λ4-sulfanyl]ethane-1,2-dione has a molecular weight of 372.40 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-λ4-sulfanyl]ethane-1,2-dione is sourced from PubChem (CID 56635733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).