[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate

C20H22O6S — CID 58195011

IUPAC[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3C2)cc1
InChIInChI=1S/C20H22O6S/c1-14-7-9-17(10-8-14)27(21,22)26-16-11-18-19(23-12-16)13-24-20(25-18)15-5-3-2-4-6-15/h2-10,16,18-20H,11-13H2,1H3/t16-,18-,19+,20?/m0/s1
InChIKeyXKHHGLKVQIEAKW-DAABDDCCSA-N
MW390.46 g/mol
LogP2.97
Rot. Bonds4

About [(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate

[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate (PubChem CID 58195011) has the molecular formula C20H22O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is [(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
PubChem CID58195011
Molecular FormulaC20H22O6S
Molecular Weight390.46 g/mol
Exact Mass390.11
IUPAC Name[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3C2)cc1
InChIInChI=1S/C20H22O6S/c1-14-7-9-17(10-8-14)27(21,22)26-16-11-18-19(23-12-16)13-24-20(25-18)15-5-3-2-4-6-15/h2-10,16,18-20H,11-13H2,1H3/t16-,18-,19+,20?/m0/s1
InChIKeyXKHHGLKVQIEAKW-DAABDDCCSA-N
XLogP2.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate (CID 58195011) is [(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3C2)cc1.
What is the InChIKey of [(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate?
The InChIKey is XKHHGLKVQIEAKW-DAABDDCCSA-N. The full InChI is InChI=1S/C20H22O6S/c1-14-7-9-17(10-8-14)27(21,22)26-16-11-18-19(23-12-16)13-24-20(25-18)15-5-3-2-4-6-15/h2-10,16,18-20H,11-13H2,1H3/t16-,18-,19+,20?/m0/s1.
What are the key properties of [(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate?
[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate has a molecular weight of 390.46 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 58195011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).