[(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate

C14H17NO9S — CID 131884478

IUPAC[(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate
SMILESCC1(C)OC[C@H]2OC(O)[C@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2O1
InChIInChI=1S/C14H17NO9S/c1-14(2)21-7-10-11(23-14)12(13(16)22-10)24-25(19,20)9-5-3-8(4-6-9)15(17)18/h3-6,10-13,16H,7H2,1-2H3/t10-,11+,12-,13?/m1/s1
InChIKeyUOKMAGUCFVZMFP-DAAZQVBGSA-N
MW375.36 g/mol
LogP0.54
Rot. Bonds4

About [(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate

[(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate (PubChem CID 131884478) has the molecular formula C14H17NO9S and a molecular weight of 375.36 g/mol. Its IUPAC name is [(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate
PubChem CID131884478
Molecular FormulaC14H17NO9S
Molecular Weight375.36 g/mol
Exact Mass375.06
IUPAC Name[(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate
SMILESCC1(C)OC[C@H]2OC(O)[C@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2O1
InChIInChI=1S/C14H17NO9S/c1-14(2)21-7-10-11(23-14)12(13(16)22-10)24-25(19,20)9-5-3-8(4-6-9)15(17)18/h3-6,10-13,16H,7H2,1-2H3/t10-,11+,12-,13?/m1/s1
InChIKeyUOKMAGUCFVZMFP-DAAZQVBGSA-N
XLogP0.54
TPSA134.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(4aS,7R,7aR)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate
CID 132574848
[(3aR,6S,7S,7aR)-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
CID 54316744
[(4aR,6R,7R,7aS)-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
CID 21139888
[(3aR,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 88559759
N-[(4aR,6R,7S,8R,8aR)-8-hydroxy-2,2-dimethyl-6-(4-nitrophenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11901342
N-[(4aR,6S,7S,8R,8aR)-8-hydroxy-2,2-dimethyl-6-(4-nitrophenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7392778
N-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 99976128
N-[(4aR,6R,7S,8R,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7076751
1-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-nitrophenyl)urea
CID 24876925
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
(4aR,6S,7R,8S,8aR)-7-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 139367029
[(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate
CID 125468004

Frequently Asked Questions

What is the IUPAC name of [(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate?
The IUPAC name of [(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate (CID 131884478) is [(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate?
The canonical SMILES for [(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate is CC1(C)OC[C@H]2OC(O)[C@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2O1.
What is the InChIKey of [(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate?
The InChIKey is UOKMAGUCFVZMFP-DAAZQVBGSA-N. The full InChI is InChI=1S/C14H17NO9S/c1-14(2)21-7-10-11(23-14)12(13(16)22-10)24-25(19,20)9-5-3-8(4-6-9)15(17)18/h3-6,10-13,16H,7H2,1-2H3/t10-,11+,12-,13?/m1/s1.
What are the key properties of [(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate?
[(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate has a molecular weight of 375.36 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 131884478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).