[(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate

C20H27NO7 — CID 162958046

IUPAC[(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
SMILESC[C@@H](O)[C@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](OC(=O)c3ccccc3O)[C@@H]12
InChIInChI=1S/C20H27NO7/c1-12(22)20(2,26)19(25)27-11-13-7-9-21-10-8-16(17(13)21)28-18(24)14-5-3-4-6-15(14)23/h3-6,12-13,16-17,22-23,26H,7-11H2,1-2H3/t12-,13+,16-,17-,20+/m1/s1
InChIKeyHQNBAGWQDKKAMY-ULAROXBWSA-N
MW393.44 g/mol
LogP0.69
Rot. Bonds6

About [(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate

[(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate (PubChem CID 162958046) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is [(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
PubChem CID162958046
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Name[(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
SMILESC[C@@H](O)[C@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](OC(=O)c3ccccc3O)[C@@H]12
InChIInChI=1S/C20H27NO7/c1-12(22)20(2,26)19(25)27-11-13-7-9-21-10-8-16(17(13)21)28-18(24)14-5-3-4-6-15(14)23/h3-6,12-13,16-17,22-23,26H,7-11H2,1-2H3/t12-,13+,16-,17-,20+/m1/s1
InChIKeyHQNBAGWQDKKAMY-ULAROXBWSA-N
XLogP0.69
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate?
The IUPAC name of [(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate (CID 162958046) is [(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate.
What is the SMILES notation for [(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate?
The canonical SMILES for [(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate is C[C@@H](O)[C@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](OC(=O)c3ccccc3O)[C@@H]12.
What is the InChIKey of [(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate?
The InChIKey is HQNBAGWQDKKAMY-ULAROXBWSA-N. The full InChI is InChI=1S/C20H27NO7/c1-12(22)20(2,26)19(25)27-11-13-7-9-21-10-8-16(17(13)21)28-18(24)14-5-3-4-6-15(14)23/h3-6,12-13,16-17,22-23,26H,7-11H2,1-2H3/t12-,13+,16-,17-,20+/m1/s1.
What are the key properties of [(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate?
[(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate has a molecular weight of 393.44 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7R,8R)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate is sourced from PubChem (CID 162958046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).