[(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate

C19H26O6S — CID 11101003

IUPAC[(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CO[C@H]([C@H]3COC4(CCCCC4)O3)C2)cc1
InChIInChI=1S/C19H26O6S/c1-14-5-7-16(8-6-14)26(20,21)25-15-11-17(22-12-15)18-13-23-19(24-18)9-3-2-4-10-19/h5-8,15,17-18H,2-4,9-13H2,1H3/t15-,17+,18-/m1/s1
InChIKeyXDPSAGGEJSBULY-BPQIPLTHSA-N
MW382.48 g/mol
LogP2.93
Rot. Bonds4

About [(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate

[(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 11101003) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is [(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID11101003
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Name[(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CO[C@H]([C@H]3COC4(CCCCC4)O3)C2)cc1
InChIInChI=1S/C19H26O6S/c1-14-5-7-16(8-6-14)26(20,21)25-15-11-17(22-12-15)18-13-23-19(24-18)9-3-2-4-10-19/h5-8,15,17-18H,2-4,9-13H2,1H3/t15-,17+,18-/m1/s1
InChIKeyXDPSAGGEJSBULY-BPQIPLTHSA-N
XLogP2.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R,6S)-6-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxane-3,4-diol
CID 101424166
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
[(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
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
(2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine
CID 102178790
7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
CID 146296798
[(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
4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine
CID 102178788
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate (CID 11101003) is [(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CO[C@H]([C@H]3COC4(CCCCC4)O3)C2)cc1.
What is the InChIKey of [(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is XDPSAGGEJSBULY-BPQIPLTHSA-N. The full InChI is InChI=1S/C19H26O6S/c1-14-5-7-16(8-6-14)26(20,21)25-15-11-17(22-12-15)18-13-23-19(24-18)9-3-2-4-10-19/h5-8,15,17-18H,2-4,9-13H2,1H3/t15-,17+,18-/m1/s1.
What are the key properties of [(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate?
[(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 382.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11101003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).