[(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate

C19H30O7S — CID 146033008

IUPAC[(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@@H]1CC[C@]2(C)C3C1O[S@](=O)O[C@]3(C)CC[C@H]2OC(C)=O
InChIInChI=1S/C19H30O7S/c1-11(10-23-12(2)20)14-6-8-18(4)15(24-13(3)21)7-9-19(5)17(18)16(14)25-27(22)26-19/h11,14-17H,6-10H2,1-5H3/t11-,14+,15-,16?,17?,18+,19-,27+/m1/s1
InChIKeyJKEHHZNBLFMLLD-GPMNLNDKSA-N
MW402.51 g/mol
LogP2.70
Rot. Bonds4

About [(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate

[(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate (PubChem CID 146033008) has the molecular formula C19H30O7S and a molecular weight of 402.51 g/mol. Its IUPAC name is [(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate
PubChem CID146033008
Molecular FormulaC19H30O7S
Molecular Weight402.51 g/mol
Exact Mass402.17
IUPAC Name[(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@@H]1CC[C@]2(C)C3C1O[S@](=O)O[C@]3(C)CC[C@H]2OC(C)=O
InChIInChI=1S/C19H30O7S/c1-11(10-23-12(2)20)14-6-8-18(4)15(24-13(3)21)7-9-19(5)17(18)16(14)25-27(22)26-19/h11,14-17H,6-10H2,1-5H3/t11-,14+,15-,16?,17?,18+,19-,27+/m1/s1
InChIKeyJKEHHZNBLFMLLD-GPMNLNDKSA-N
XLogP2.70
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate (CID 146033008) is [(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate is CC(=O)OC[C@@H](C)[C@@H]1CC[C@]2(C)C3C1O[S@](=O)O[C@]3(C)CC[C@H]2OC(C)=O.
What is the InChIKey of [(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate?
The InChIKey is JKEHHZNBLFMLLD-GPMNLNDKSA-N. The full InChI is InChI=1S/C19H30O7S/c1-11(10-23-12(2)20)14-6-8-18(4)15(24-13(3)21)7-9-19(5)17(18)16(14)25-27(22)26-19/h11,14-17H,6-10H2,1-5H3/t11-,14+,15-,16?,17?,18+,19-,27+/m1/s1.
What are the key properties of [(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate?
[(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate has a molecular weight of 402.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate is sourced from PubChem (CID 146033008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).