[(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate

C18H17NO6S — CID 11245807

IUPAC[(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3ccc4nc(C)oc4c3O2)cc1
InChIInChI=1S/C18H17NO6S/c1-11-3-5-14(6-4-11)26(20,21)23-10-13-9-22-16-8-7-15-17(18(16)25-13)24-12(2)19-15/h3-8,13H,9-10H2,1-2H3/t13-/m1/s1
InChIKeySWEQGFOAOGITOE-CYBMUJFWSA-N
MW375.40 g/mol
LogP2.99
Rot. Bonds4

About [(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate

[(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11245807) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is [(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate
PubChem CID11245807
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name[(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3ccc4nc(C)oc4c3O2)cc1
InChIInChI=1S/C18H17NO6S/c1-11-3-5-14(6-4-11)26(20,21)23-10-13-9-22-16-8-7-15-17(18(16)25-13)24-12(2)19-15/h3-8,13H,9-10H2,1-2H3/t13-/m1/s1
InChIKeySWEQGFOAOGITOE-CYBMUJFWSA-N
XLogP2.99
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 11280604
[(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 12042423
(8-methyl-9-oxido-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-9-ium-2-yl)methyl 4-methylbenzenesulfonate
CID 10201106
[(3R)-5,6-diamino-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 11302542
[(2S)-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
CID 87955105
[(8R)-2-ethyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-8-yl]methyl 4-methylbenzenesulfonate
CID 86586538
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate
CID 23284889
[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 54071671
[6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 87781178
[(6S)-6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl]methyl 4-methylbenzenesulfonate
CID 2729114
[(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 87756379
[6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 86586528

Frequently Asked Questions

What is the IUPAC name of [(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate (CID 11245807) is [(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2COc3ccc4nc(C)oc4c3O2)cc1.
What is the InChIKey of [(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is SWEQGFOAOGITOE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-11-3-5-14(6-4-11)26(20,21)23-10-13-9-22-16-8-7-15-17(18(16)25-13)24-12(2)19-15/h3-8,13H,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of [(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate?
[(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 375.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11245807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).