[(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate

C16H21NO5 — CID 67865771

IUPAC[(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CN3CC[C@H](O)C3C(O)C2O)c1
InChIInChI=1S/C16H21NO5/c1-9-3-2-4-10(7-9)16(21)22-12-8-17-6-5-11(18)13(17)15(20)14(12)19/h2-4,7,11-15,18-20H,5-6,8H2,1H3/t11-,12?,13?,14?,15?/m0/s1
InChIKeyRYYFYLNAGNVQNG-DYQPHDICSA-N
MW307.35 g/mol
LogP-0.31
Rot. Bonds2

About [(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate

[(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate (PubChem CID 67865771) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate
PubChem CID67865771
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CN3CC[C@H](O)C3C(O)C2O)c1
InChIInChI=1S/C16H21NO5/c1-9-3-2-4-10(7-9)16(21)22-12-8-17-6-5-11(18)13(17)15(20)14(12)19/h2-4,7,11-15,18-20H,5-6,8H2,1H3/t11-,12?,13?,14?,15?/m0/s1
InChIKeyRYYFYLNAGNVQNG-DYQPHDICSA-N
XLogP-0.31
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate?
The IUPAC name of [(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate (CID 67865771) is [(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate.
What is the SMILES notation for [(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate?
The canonical SMILES for [(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate is Cc1cccc(C(=O)OC2CN3CC[C@H](O)C3C(O)C2O)c1.
What is the InChIKey of [(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate?
The InChIKey is RYYFYLNAGNVQNG-DYQPHDICSA-N. The full InChI is InChI=1S/C16H21NO5/c1-9-3-2-4-10(7-9)16(21)22-12-8-17-6-5-11(18)13(17)15(20)14(12)19/h2-4,7,11-15,18-20H,5-6,8H2,1H3/t11-,12?,13?,14?,15?/m0/s1.
What are the key properties of [(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate?
[(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate has a molecular weight of 307.35 g/mol, XLogP of -0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate is sourced from PubChem (CID 67865771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).