[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate

C16H21NO5 — CID 3000231

IUPAC[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H]2C(O)CN3CC[C@H](O)[C@@H]3[C@H]2O)cc1
InChIInChI=1S/C16H21NO5/c1-9-2-4-10(5-3-9)16(21)22-15-12(19)8-17-7-6-11(18)13(17)14(15)20/h2-5,11-15,18-20H,6-8H2,1H3/t11-,12?,13+,14+,15+/m0/s1
InChIKeySMNSLKYEWQSBJL-OKMQTDMMSA-N
MW307.35 g/mol
LogP-0.31
Rot. Bonds2

About [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate

[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate (PubChem CID 3000231) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate
PubChem CID3000231
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H]2C(O)CN3CC[C@H](O)[C@@H]3[C@H]2O)cc1
InChIInChI=1S/C16H21NO5/c1-9-2-4-10(5-3-9)16(21)22-15-12(19)8-17-7-6-11(18)13(17)14(15)20/h2-5,11-15,18-20H,6-8H2,1H3/t11-,12?,13+,14+,15+/m0/s1
InChIKeySMNSLKYEWQSBJL-OKMQTDMMSA-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

Analyze [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate?
The IUPAC name of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate (CID 3000231) is [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate.
What is the SMILES notation for [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate?
The canonical SMILES for [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@@H]2C(O)CN3CC[C@H](O)[C@@H]3[C@H]2O)cc1.
What is the InChIKey of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate?
The InChIKey is SMNSLKYEWQSBJL-OKMQTDMMSA-N. The full InChI is InChI=1S/C16H21NO5/c1-9-2-4-10(5-3-9)16(21)22-15-12(19)8-17-7-6-11(18)13(17)14(15)20/h2-5,11-15,18-20H,6-8H2,1H3/t11-,12?,13+,14+,15+/m0/s1.
What are the key properties of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate?
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-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,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate is sourced from PubChem (CID 3000231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).