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

C18H24O4S — CID 101167791

IUPAC[(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate
SMILESCC(=O)OC1(C)CC[C@H]2C[C@@H]1OOC2(C)CSc1ccccc1
InChIInChI=1S/C18H24O4S/c1-13(19)20-17(2)10-9-14-11-16(17)21-22-18(14,3)12-23-15-7-5-4-6-8-15/h4-8,14,16H,9-12H2,1-3H3/t14-,16-,17?,18?/m0/s1
InChIKeyJADTYIUPCUGISP-WSDZMALLSA-N
MW336.45 g/mol
LogP3.99
Rot. Bonds4

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

[(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate (PubChem CID 101167791) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is [(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate.

Molecular Properties

Compound Name[(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate
PubChem CID101167791
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name[(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate
SMILESCC(=O)OC1(C)CC[C@H]2C[C@@H]1OOC2(C)CSc1ccccc1
InChIInChI=1S/C18H24O4S/c1-13(19)20-17(2)10-9-14-11-16(17)21-22-18(14,3)12-23-15-7-5-4-6-8-15/h4-8,14,16H,9-12H2,1-3H3/t14-,16-,17?,18?/m0/s1
InChIKeyJADTYIUPCUGISP-WSDZMALLSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate?
The IUPAC name of [(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate (CID 101167791) is [(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate.
What is the SMILES notation for [(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate?
The canonical SMILES for [(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate is CC(=O)OC1(C)CC[C@H]2C[C@@H]1OOC2(C)CSc1ccccc1.
What is the InChIKey of [(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate?
The InChIKey is JADTYIUPCUGISP-WSDZMALLSA-N. The full InChI is InChI=1S/C18H24O4S/c1-13(19)20-17(2)10-9-14-11-16(17)21-22-18(14,3)12-23-15-7-5-4-6-8-15/h4-8,14,16H,9-12H2,1-3H3/t14-,16-,17?,18?/m0/s1.
What are the key properties of [(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate?
[(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate has a molecular weight of 336.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate is sourced from PubChem (CID 101167791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).