(2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate

C20H30O9S — CID 13013140

IUPAC(2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate
SMILESCC(=O)OC1CCC(OC(C)=O)C2CCC(C(OC(C)=O)CCC1OC(C)=O)S2=O
InChIInChI=1S/C20H30O9S/c1-11(21)26-15-5-7-17(28-13(3)23)19-9-10-20(30(19)25)18(29-14(4)24)8-6-16(15)27-12(2)22/h15-20H,5-10H2,1-4H3
InChIKeyVJONREWWCWJHGC-UHFFFAOYSA-N
MW446.52 g/mol
LogP1.57
Rot. Bonds4

About (2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate

(2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate (PubChem CID 13013140) has the molecular formula C20H30O9S and a molecular weight of 446.52 g/mol. Its IUPAC name is (2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate.

Molecular Properties

Compound Name(2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate
PubChem CID13013140
Molecular FormulaC20H30O9S
Molecular Weight446.52 g/mol
Exact Mass446.16
IUPAC Name(2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate
SMILESCC(=O)OC1CCC(OC(C)=O)C2CCC(C(OC(C)=O)CCC1OC(C)=O)S2=O
InChIInChI=1S/C20H30O9S/c1-11(21)26-15-5-7-17(28-13(3)23)19-9-10-20(30(19)25)18(29-14(4)24)8-6-16(15)27-12(2)22/h15-20H,5-10H2,1-4H3
InChIKeyVJONREWWCWJHGC-UHFFFAOYSA-N
XLogP1.57
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2-methoxycyclobutyl) acetate
CID 68941344
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
CID 12026264
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
[(3S,4S)-3-acetyloxypiperidin-4-yl] acetate
CID 59640733
[(4S)-3-acetyloxypiperidin-4-yl] acetate
CID 66827277
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R)-2-methoxycyclohexyl] acetate
CID 54050527
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
[(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride
CID 139016634
[(1R,2R,3R)-2,3-diaminocyclopentyl] acetate
CID 167445479
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546

Frequently Asked Questions

What is the IUPAC name of (2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate?
The IUPAC name of (2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate (CID 13013140) is (2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate.
What is the SMILES notation for (2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate?
The canonical SMILES for (2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate is CC(=O)OC1CCC(OC(C)=O)C2CCC(C(OC(C)=O)CCC1OC(C)=O)S2=O.
What is the InChIKey of (2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate?
The InChIKey is VJONREWWCWJHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O9S/c1-11(21)26-15-5-7-17(28-13(3)23)19-9-10-20(30(19)25)18(29-14(4)24)8-6-16(15)27-12(2)22/h15-20H,5-10H2,1-4H3.
What are the key properties of (2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate?
(2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate has a molecular weight of 446.52 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate is sourced from PubChem (CID 13013140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).