[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate

C21H22O8S — CID 134922347

IUPAC[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O8S/c1-13-8-10-15(11-9-13)30(23,24)29-19-17(22)18-16(27-21(19)25-2)12-26-20(28-18)14-6-4-3-5-7-14/h3-11,16,18-21H,12H2,1-2H3/t16-,18-,19-,20-,21+/m1/s1
InChIKeyPNBPHQHQWIKLKD-MLZLACJZSA-N
MW434.47 g/mol
LogP2.12
Rot. Bonds5

About [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate

[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate (PubChem CID 134922347) has the molecular formula C21H22O8S and a molecular weight of 434.47 g/mol. Its IUPAC name is [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
PubChem CID134922347
Molecular FormulaC21H22O8S
Molecular Weight434.47 g/mol
Exact Mass434.10
IUPAC Name[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O8S/c1-13-8-10-15(11-9-13)30(23,24)29-19-17(22)18-16(27-21(19)25-2)12-26-20(28-18)14-6-4-3-5-7-14/h3-11,16,18-21H,12H2,1-2H3/t16-,18-,19-,20-,21+/m1/s1
InChIKeyPNBPHQHQWIKLKD-MLZLACJZSA-N
XLogP2.12
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4,6-O-benzylidene-2,3-bis-O-((4-methylphenyl)sulfonyl)hexopyranoside
CID 360949
Mls003107267
CID 320172
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
[2-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 242993
[8-(Hydroxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl 4-methylbenzenesulfonate
CID 345996
[(4aR,7S,8S,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
CID 21765600
Tos(-2)[Tos(-3)][Bn(-4)]6-deoxy-Hex1Me
CID 359618
Methyl 4,6-O-benzylidene-alpha-D-galactopyranoside, bis(toluene-p-sulphonate)
CID 84886
[(4aR,6S,7R,8S,8aR)-6-methoxy-7-(4-methylphenyl)sulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 96835
Methyl 4,6-O-benzylidene-2-O-[(4-methylphenyl)sulfonyl]hexopyranoside
CID 53674024
(4aR,7S,8aS) toluene-4-sulfonic acid 2-phenyl-hexahydropyrano[3,2-d][1,3]dioxin-7-yl ester
CID 58195011
(2R,4aR,6S,8aR)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 11010832

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate (CID 134922347) is [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate?
The InChIKey is PNBPHQHQWIKLKD-MLZLACJZSA-N. The full InChI is InChI=1S/C21H22O8S/c1-13-8-10-15(11-9-13)30(23,24)29-19-17(22)18-16(27-21(19)25-2)12-26-20(28-18)14-6-4-3-5-7-14/h3-11,16,18-21H,12H2,1-2H3/t16-,18-,19-,20-,21+/m1/s1.
What are the key properties of [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate?
[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate has a molecular weight of 434.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134922347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).