3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid

C17H24O8S — CID 158509880

IUPAC3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid
SMILESCCCC1CCC(S(=O)(=O)O)CC1C(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C17H24O8S/c1-2-3-8-4-5-9(26(20,21)22)6-10(8)16(18)24-14-12-7-11-13(23-12)15(14)25-17(11)19/h8-15H,2-7H2,1H3,(H,20,21,22)
InChIKeyGUEOFJQDBTXZDA-UHFFFAOYSA-N
MW388.44 g/mol
LogP1.08
Rot. Bonds5

About 3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid

3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid (PubChem CID 158509880) has the molecular formula C17H24O8S and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid
PubChem CID158509880
Molecular FormulaC17H24O8S
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC Name3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid
SMILESCCCC1CCC(S(=O)(=O)O)CC1C(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C17H24O8S/c1-2-3-8-4-5-9(26(20,21)22)6-10(8)16(18)24-14-12-7-11-13(23-12)15(14)25-17(11)19/h8-15H,2-7H2,1H3,(H,20,21,22)
InChIKeyGUEOFJQDBTXZDA-UHFFFAOYSA-N
XLogP1.08
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid with MolForge

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Related Compounds

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
CID 59229022
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate
CID 156684603
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59344447
[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylbutanoate
CID 59554769
2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid
CID 176874314
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate
CID 89188635
1,1,2,2-tetrafluoro-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate
CID 140639455
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2-methylprop-2-enoate
CID 59476787
4-(2-adamantyloxy)-3-amino-4-oxobutane-1-sulfonate;3-(2-adamantyloxycarbonyl)-4-propylbenzenesulfonate;3-amino-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate;[3-[2-(3-bicyclo[3.3.1]nonanylmethoxy)-2-oxoethyl]-1,2-dimethylcyclopent-2-en-1-yl]methanesulfonate;[1,2-dimethyl-3-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl]cyclopent-2-en-1-yl]methanesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylbenzenesulfonate;3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonate
CID 158509878
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2,3-dimethylbutanoate
CID 148987769
2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 59539834
methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 160650696

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid?
The IUPAC name of 3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid (CID 158509880) is 3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid.
What is the SMILES notation for 3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid?
The canonical SMILES for 3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid is CCCC1CCC(S(=O)(=O)O)CC1C(=O)OC1C2CC3C(=O)OC1C3O2.
What is the InChIKey of 3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid?
The InChIKey is GUEOFJQDBTXZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O8S/c1-2-3-8-4-5-9(26(20,21)22)6-10(8)16(18)24-14-12-7-11-13(23-12)15(14)25-17(11)19/h8-15H,2-7H2,1H3,(H,20,21,22).
What are the key properties of 3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid?
3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid has a molecular weight of 388.44 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid is sourced from PubChem (CID 158509880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).