[(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate

C20H28O5S — CID 58661762

IUPAC[(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC[C@]3(CCCC4(C3)OCCO4)C2)cc1
InChIInChI=1S/C20H28O5S/c1-16-3-5-18(6-4-16)26(21,22)25-14-17-7-10-19(13-17)8-2-9-20(15-19)23-11-12-24-20/h3-6,17H,2,7-15H2,1H3/t17-,19-/m1/s1
InChIKeyURLZSTMPVAUKEU-IEBWSBKVSA-N
MW380.51 g/mol
LogP3.80
Rot. Bonds4

About [(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate

[(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 58661762) has the molecular formula C20H28O5S and a molecular weight of 380.51 g/mol. Its IUPAC name is [(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID58661762
Molecular FormulaC20H28O5S
Molecular Weight380.51 g/mol
Exact Mass380.17
IUPAC Name[(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC[C@]3(CCCC4(C3)OCCO4)C2)cc1
InChIInChI=1S/C20H28O5S/c1-16-3-5-18(6-4-16)26(21,22)25-14-17-7-10-19(13-17)8-2-9-20(15-19)23-11-12-24-20/h3-6,17H,2,7-15H2,1H3/t17-,19-/m1/s1
InChIKeyURLZSTMPVAUKEU-IEBWSBKVSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate (CID 58661762) is [(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CC[C@]3(CCCC4(C3)OCCO4)C2)cc1.
What is the InChIKey of [(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is URLZSTMPVAUKEU-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H28O5S/c1-16-3-5-18(6-4-16)26(21,22)25-14-17-7-10-19(13-17)8-2-9-20(15-19)23-11-12-24-20/h3-6,17H,2,7-15H2,1H3/t17-,19-/m1/s1.
What are the key properties of [(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate?
[(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 380.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58661762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).