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

C14H17NO8S — CID 132574848

IUPAC[(4aS,7R,7aR)-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[C@@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2O1
InChIInChI=1S/C14H17NO8S/c1-14(2)21-8-11-13(22-14)12(7-20-11)23-24(18,19)10-5-3-9(4-6-10)15(16)17/h3-6,11-13H,7-8H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyADBGAWOGGRPAMR-YNEHKIRRSA-N
MW359.36 g/mol
LogP1.22
Rot. Bonds4

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

[(4aS,7R,7aR)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate (PubChem CID 132574848) has the molecular formula C14H17NO8S and a molecular weight of 359.36 g/mol. Its IUPAC name is [(4aS,7R,7aR)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(4aS,7R,7aR)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate
PubChem CID132574848
Molecular FormulaC14H17NO8S
Molecular Weight359.36 g/mol
Exact Mass359.07
IUPAC Name[(4aS,7R,7aR)-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[C@@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2O1
InChIInChI=1S/C14H17NO8S/c1-14(2)21-8-11-13(22-14)12(7-20-11)23-24(18,19)10-5-3-9(4-6-10)15(16)17/h3-6,11-13H,7-8H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyADBGAWOGGRPAMR-YNEHKIRRSA-N
XLogP1.22
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(1R,2S,6R,8S,9R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methylbenzenesulfonate
CID 100909035
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740
[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
[(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate
CID 125468004
[(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
[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 11482993
[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
CID 23262625
[(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
(6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate
CID 76606887
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(4aS,7R,7aR)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate?
The IUPAC name of [(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) is [(4aS,7R,7aR)-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 [(4aS,7R,7aR)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate?
The canonical SMILES for [(4aS,7R,7aR)-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[C@@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2O1.
What is the InChIKey of [(4aS,7R,7aR)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate?
The InChIKey is ADBGAWOGGRPAMR-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H17NO8S/c1-14(2)21-8-11-13(22-14)12(7-20-11)23-24(18,19)10-5-3-9(4-6-10)15(16)17/h3-6,11-13H,7-8H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of [(4aS,7R,7aR)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate?
[(4aS,7R,7aR)-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 359.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7R,7aR)-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 132574848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).