[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate

C15H24O7S — CID 158124531

IUPAC[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2OS(=O)(=O)C3CC1(CO)CC23CO
InChIInChI=1S/C15H24O7S/c1-4-13(2,3)12(18)21-10-11-15(8-17)6-14(10,7-16)5-9(15)23(19,20)22-11/h9-11,16-17H,4-8H2,1-3H3
InChIKeyJZIZBHDGRUSPIV-UHFFFAOYSA-N
MW348.42 g/mol
LogP0.20
Rot. Bonds5

About [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate

[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (PubChem CID 158124531) has the molecular formula C15H24O7S and a molecular weight of 348.42 g/mol. Its IUPAC name is [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
PubChem CID158124531
Molecular FormulaC15H24O7S
Molecular Weight348.42 g/mol
Exact Mass348.12
IUPAC Name[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2OS(=O)(=O)C3CC1(CO)CC23CO
InChIInChI=1S/C15H24O7S/c1-4-13(2,3)12(18)21-10-11-15(8-17)6-14(10,7-16)5-9(15)23(19,20)22-11/h9-11,16-17H,4-8H2,1-3H3
InChIKeyJZIZBHDGRUSPIV-UHFFFAOYSA-N
XLogP0.20
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 58165484
(7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol
CID 88580761
[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623421
(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate
CID 158876554
2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate
CID 147937762
(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate
CID 165070592
(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate
CID 154612041
(1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate
CID 153448807
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
(6-cyano-5-oxo-4-oxatetracyclo[4.2.1.11,7.03,9]decan-2-yl) 2,2-dimethylbutanoate
CID 147646260
methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89349378

Frequently Asked Questions

What is the IUPAC name of [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (CID 158124531) is [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2OS(=O)(=O)C3CC1(CO)CC23CO.
What is the InChIKey of [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is JZIZBHDGRUSPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7S/c1-4-13(2,3)12(18)21-10-11-15(8-17)6-14(10,7-16)5-9(15)23(19,20)22-11/h9-11,16-17H,4-8H2,1-3H3.
What are the key properties of [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 348.42 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158124531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).