3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate

C18H26O5S — CID 134834196

IUPAC3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@]2(C)CCCC23OCCO3)cc1
InChIInChI=1S/C18H26O5S/c1-15-5-7-16(8-6-15)24(19,20)23-12-4-10-17(2)9-3-11-18(17)21-13-14-22-18/h5-8H,3-4,9-14H2,1-2H3/t17-/m0/s1
InChIKeyYGYWMUUCYSOKDZ-KRWDZBQOSA-N
MW354.47 g/mol
LogP3.41
Rot. Bonds6

About 3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate

3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate (PubChem CID 134834196) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate
PubChem CID134834196
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Name3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@]2(C)CCCC23OCCO3)cc1
InChIInChI=1S/C18H26O5S/c1-15-5-7-16(8-6-15)24(19,20)23-12-4-10-17(2)9-3-11-18(17)21-13-14-22-18/h5-8H,3-4,9-14H2,1-2H3/t17-/m0/s1
InChIKeyYGYWMUUCYSOKDZ-KRWDZBQOSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 90833798
4-[2-(Trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate
CID 126582901
[8-(Trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate
CID 167375301
6-(2-Methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate
CID 10641064
[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 46832457
2,3:4,5-Di-O-isopropylidene-1-O-p-toluenesulfonyl-beta-D-fructopyranose
CID 56604982
(R)-2-Octyl-alpha-tetrahydropyranyl pentagol omega-toluenesulfonate
CID 134817620
[(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 134832694
3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate
CID 134834238
3-(6-Methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate
CID 134834413
3-(6-Methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate
CID 134834515
[(3aS,4S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 134864878

Frequently Asked Questions

What is the IUPAC name of 3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate (CID 134834196) is 3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[C@]2(C)CCCC23OCCO3)cc1.
What is the InChIKey of 3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is YGYWMUUCYSOKDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26O5S/c1-15-5-7-16(8-6-15)24(19,20)23-12-4-10-17(2)9-3-11-18(17)21-13-14-22-18/h5-8H,3-4,9-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate?
3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 354.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134834196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).