[(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate

C21H30O11 — CID 118614605

IUPAC[(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@H](C(C)=O)O[C@@]2(O)[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O
InChIInChI=1S/C21H30O11/c1-6-7-15(24)29-14-9-18(4,31-11(3)23)13-8-12(10(2)22)32-21(13,28)16-20(14,27)19(5,26)17(25)30-16/h12-14,16,26-28H,6-9H2,1-5H3/t12-,13-,14+,16-,18+,19-,20-,21-/m1/s1
InChIKeyIKSKCMLXFUAUNU-MWSIBWBVSA-N
MW458.46 g/mol
LogP-0.49
Rot. Bonds5

About [(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate

[(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate (PubChem CID 118614605) has the molecular formula C21H30O11 and a molecular weight of 458.46 g/mol. Its IUPAC name is [(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate.

Molecular Properties

Compound Name[(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate
PubChem CID118614605
Molecular FormulaC21H30O11
Molecular Weight458.46 g/mol
Exact Mass458.18
IUPAC Name[(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@H](C(C)=O)O[C@@]2(O)[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O
InChIInChI=1S/C21H30O11/c1-6-7-15(24)29-14-9-18(4,31-11(3)23)13-8-12(10(2)22)32-21(13,28)16-20(14,27)19(5,26)17(25)30-16/h12-14,16,26-28H,6-9H2,1-5H3/t12-,13-,14+,16-,18+,19-,20-,21-/m1/s1
InChIKeyIKSKCMLXFUAUNU-MWSIBWBVSA-N
XLogP-0.49
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate?
The IUPAC name of [(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate (CID 118614605) is [(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate.
What is the SMILES notation for [(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate?
The canonical SMILES for [(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate is CCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@H](C(C)=O)O[C@@]2(O)[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O.
What is the InChIKey of [(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate?
The InChIKey is IKSKCMLXFUAUNU-MWSIBWBVSA-N. The full InChI is InChI=1S/C21H30O11/c1-6-7-15(24)29-14-9-18(4,31-11(3)23)13-8-12(10(2)22)32-21(13,28)16-20(14,27)19(5,26)17(25)30-16/h12-14,16,26-28H,6-9H2,1-5H3/t12-,13-,14+,16-,18+,19-,20-,21-/m1/s1.
What are the key properties of [(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate?
[(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate has a molecular weight of 458.46 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate is sourced from PubChem (CID 118614605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).