[(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

C26H34O7S — CID 11081484

IUPAC[(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3OC(C)(C)O[C@]3(CCCCOCc3ccccc3)O2)cc1
InChIInChI=1S/C26H34O7S/c1-20-11-13-23(14-12-20)34(27,28)30-19-22-17-24-26(31-22,33-25(2,3)32-24)15-7-8-16-29-18-21-9-5-4-6-10-21/h4-6,9-14,22,24H,7-8,15-19H2,1-3H3/t22-,24+,26+/m1/s1
InChIKeyXNMPDQANAUGAQV-CWDLOFLHSA-N
MW490.62 g/mol
LogP4.72
Rot. Bonds11

About [(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

[(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11081484) has the molecular formula C26H34O7S and a molecular weight of 490.62 g/mol. Its IUPAC name is [(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID11081484
Molecular FormulaC26H34O7S
Molecular Weight490.62 g/mol
Exact Mass490.20
IUPAC Name[(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3OC(C)(C)O[C@]3(CCCCOCc3ccccc3)O2)cc1
InChIInChI=1S/C26H34O7S/c1-20-11-13-23(14-12-20)34(27,28)30-19-22-17-24-26(31-22,33-25(2,3)32-24)15-7-8-16-29-18-21-9-5-4-6-10-21/h4-6,9-14,22,24H,7-8,15-19H2,1-3H3/t22-,24+,26+/m1/s1
InChIKeyXNMPDQANAUGAQV-CWDLOFLHSA-N
XLogP4.72
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (CID 11081484) is [(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3OC(C)(C)O[C@]3(CCCCOCc3ccccc3)O2)cc1.
What is the InChIKey of [(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XNMPDQANAUGAQV-CWDLOFLHSA-N. The full InChI is InChI=1S/C26H34O7S/c1-20-11-13-23(14-12-20)34(27,28)30-19-22-17-24-26(31-22,33-25(2,3)32-24)15-7-8-16-29-18-21-9-5-4-6-10-21/h4-6,9-14,22,24H,7-8,15-19H2,1-3H3/t22-,24+,26+/m1/s1.
What are the key properties of [(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
[(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 490.62 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6aS)-2,2-dimethyl-3a-(4-phenylmethoxybutyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11081484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).