[2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate

C21H30O6S3 — CID 583684

IUPAC[2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC(CC3(C)SCCCS3)C3OC(C)(C)OC23)cc1
InChIInChI=1S/C21H30O6S3/c1-14-6-8-15(9-7-14)30(22,23)27-17-13-24-16(12-21(4)28-10-5-11-29-21)18-19(17)26-20(2,3)25-18/h6-9,16-19H,5,10-13H2,1-4H3
InChIKeyFKVIGDOMTTUFJS-UHFFFAOYSA-N
MW474.67 g/mol
LogP3.96
Rot. Bonds5

About [2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate

[2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate (PubChem CID 583684) has the molecular formula C21H30O6S3 and a molecular weight of 474.67 g/mol. Its IUPAC name is [2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
PubChem CID583684
Molecular FormulaC21H30O6S3
Molecular Weight474.67 g/mol
Exact Mass474.12
IUPAC Name[2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC(CC3(C)SCCCS3)C3OC(C)(C)OC23)cc1
InChIInChI=1S/C21H30O6S3/c1-14-6-8-15(9-7-14)30(22,23)27-17-13-24-16(12-21(4)28-10-5-11-29-21)18-19(17)26-20(2,3)25-18/h6-9,16-19H,5,10-13H2,1-4H3
InChIKeyFKVIGDOMTTUFJS-UHFFFAOYSA-N
XLogP3.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
(2S,3R,3aS,7aS)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11371556
(2S,3S,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11450958
[(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate
CID 10905817
[(4R,5R)-5-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11317315
(2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11348684
[(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 46218132
[(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 134832631
(5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane
CID 134936612
[(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 134969909
2-Oxa-7-thiatricyclo[4.4.0.0(3,8)]decan-4-ol, 4-methylbenzenesulfonate, stereoisomer (1-alpha, 3-alpha, 4-beta, 6-alpha, 8-alpha)-
CID 561951
Toluene-4-sulfonic acid, 2-oxa-7-thiatricyclo[4.3.1.0(3,8)]dec-10-yl ester
CID 563993

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate (CID 583684) is [2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2COC(CC3(C)SCCCS3)C3OC(C)(C)OC23)cc1.
What is the InChIKey of [2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate?
The InChIKey is FKVIGDOMTTUFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6S3/c1-14-6-8-15(9-7-14)30(22,23)27-17-13-24-16(12-21(4)28-10-5-11-29-21)18-19(17)26-20(2,3)25-18/h6-9,16-19H,5,10-13H2,1-4H3.
What are the key properties of [2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate?
[2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate has a molecular weight of 474.67 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 583684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).