[(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate

C23H30O5S — CID 134925026

IUPAC[(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate
SMILESCC(=O)OC1(Sc2ccccc2)C[C@@H]2[C@H]3COC(C)(C)O[C@H]3CC[C@@]2(C)CC1=O
InChIInChI=1S/C23H30O5S/c1-15(24)27-23(29-16-8-6-5-7-9-16)12-18-17-14-26-21(2,3)28-19(17)10-11-22(18,4)13-20(23)25/h5-9,17-19H,10-14H2,1-4H3/t17-,18-,19+,22+,23?/m1/s1
InChIKeyZNIZFWKJSBADSP-ILJQEWAWSA-N
MW418.56 g/mol
LogP4.59
Rot. Bonds3

About [(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate

[(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate (PubChem CID 134925026) has the molecular formula C23H30O5S and a molecular weight of 418.56 g/mol. Its IUPAC name is [(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate.

Molecular Properties

Compound Name[(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate
PubChem CID134925026
Molecular FormulaC23H30O5S
Molecular Weight418.56 g/mol
Exact Mass418.18
IUPAC Name[(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate
SMILESCC(=O)OC1(Sc2ccccc2)C[C@@H]2[C@H]3COC(C)(C)O[C@H]3CC[C@@]2(C)CC1=O
InChIInChI=1S/C23H30O5S/c1-15(24)27-23(29-16-8-6-5-7-9-16)12-18-17-14-26-21(2,3)28-19(17)10-11-22(18,4)13-20(23)25/h5-9,17-19H,10-14H2,1-4H3/t17-,18-,19+,22+,23?/m1/s1
InChIKeyZNIZFWKJSBADSP-ILJQEWAWSA-N
XLogP4.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate?
The IUPAC name of [(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate (CID 134925026) is [(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate.
What is the SMILES notation for [(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate?
The canonical SMILES for [(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate is CC(=O)OC1(Sc2ccccc2)C[C@@H]2[C@H]3COC(C)(C)O[C@H]3CC[C@@]2(C)CC1=O.
What is the InChIKey of [(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate?
The InChIKey is ZNIZFWKJSBADSP-ILJQEWAWSA-N. The full InChI is InChI=1S/C23H30O5S/c1-15(24)27-23(29-16-8-6-5-7-9-16)12-18-17-14-26-21(2,3)28-19(17)10-11-22(18,4)13-20(23)25/h5-9,17-19H,10-14H2,1-4H3/t17-,18-,19+,22+,23?/m1/s1.
What are the key properties of [(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate?
[(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate has a molecular weight of 418.56 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate is sourced from PubChem (CID 134925026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).