[(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate

C20H26O7S — CID 10905684

IUPAC[(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)O[C@]1(C)CC[C@@H]2C[C@H]1OO[C@]2(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O7S/c1-14(21)11-18(22)25-19(2)10-9-15-12-17(19)26-27-20(15,3)13-28(23,24)16-7-5-4-6-8-16/h4-8,15,17H,9-13H2,1-3H3/t15-,17-,19-,20-/m1/s1
InChIKeyHCWPVEPAEIXZGC-RARDXLECSA-N
MW410.49 g/mol
LogP2.63
Rot. Bonds6

About [(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate

[(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate (PubChem CID 10905684) has the molecular formula C20H26O7S and a molecular weight of 410.49 g/mol. Its IUPAC name is [(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate
PubChem CID10905684
Molecular FormulaC20H26O7S
Molecular Weight410.49 g/mol
Exact Mass410.14
IUPAC Name[(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)O[C@]1(C)CC[C@@H]2C[C@H]1OO[C@]2(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O7S/c1-14(21)11-18(22)25-19(2)10-9-15-12-17(19)26-27-20(15,3)13-28(23,24)16-7-5-4-6-8-16/h4-8,15,17H,9-13H2,1-3H3/t15-,17-,19-,20-/m1/s1
InChIKeyHCWPVEPAEIXZGC-RARDXLECSA-N
XLogP2.63
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate?
The IUPAC name of [(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate (CID 10905684) is [(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate.
What is the SMILES notation for [(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate?
The canonical SMILES for [(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate is CC(=O)CC(=O)O[C@]1(C)CC[C@@H]2C[C@H]1OO[C@]2(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate?
The InChIKey is HCWPVEPAEIXZGC-RARDXLECSA-N. The full InChI is InChI=1S/C20H26O7S/c1-14(21)11-18(22)25-19(2)10-9-15-12-17(19)26-27-20(15,3)13-28(23,24)16-7-5-4-6-8-16/h4-8,15,17H,9-13H2,1-3H3/t15-,17-,19-,20-/m1/s1.
What are the key properties of [(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate?
[(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate has a molecular weight of 410.49 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,8R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate is sourced from PubChem (CID 10905684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).