[(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate

C20H26O5S — CID 87960590

IUPAC[(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate
SMILESCC(=O)O[C@@]12C[C@@H](CC[C@]1(C)C(C)=O)[C@](C)(CSc1ccccc1)OO2
InChIInChI=1S/C20H26O5S/c1-14(21)18(3)11-10-16-12-20(18,23-15(2)22)25-24-19(16,4)13-26-17-8-6-5-7-9-17/h5-9,16H,10-13H2,1-4H3/t16-,18-,19+,20-/m1/s1
InChIKeyGMDISXIYAYVKFV-RSPOEFSDSA-N
MW378.49 g/mol
LogP4.15
Rot. Bonds5

About [(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate

[(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate (PubChem CID 87960590) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is [(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate
PubChem CID87960590
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name[(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate
SMILESCC(=O)O[C@@]12C[C@@H](CC[C@]1(C)C(C)=O)[C@](C)(CSc1ccccc1)OO2
InChIInChI=1S/C20H26O5S/c1-14(21)18(3)11-10-16-12-20(18,23-15(2)22)25-24-19(16,4)13-26-17-8-6-5-7-9-17/h5-9,16H,10-13H2,1-4H3/t16-,18-,19+,20-/m1/s1
InChIKeyGMDISXIYAYVKFV-RSPOEFSDSA-N
XLogP4.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate?
The IUPAC name of [(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate (CID 87960590) is [(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate.
What is the SMILES notation for [(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate?
The canonical SMILES for [(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate is CC(=O)O[C@@]12C[C@@H](CC[C@]1(C)C(C)=O)[C@](C)(CSc1ccccc1)OO2.
What is the InChIKey of [(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate?
The InChIKey is GMDISXIYAYVKFV-RSPOEFSDSA-N. The full InChI is InChI=1S/C20H26O5S/c1-14(21)18(3)11-10-16-12-20(18,23-15(2)22)25-24-19(16,4)13-26-17-8-6-5-7-9-17/h5-9,16H,10-13H2,1-4H3/t16-,18-,19+,20-/m1/s1.
What are the key properties of [(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate?
[(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate has a molecular weight of 378.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,8R)-8-acetyl-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate is sourced from PubChem (CID 87960590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).