(1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C21H23NO5 — CID 11675075

IUPAC(1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2[C@@H](O)[C@@H](O)CN12
InChIInChI=1S/C21H23NO5/c23-16-11-22-17(18(16)24)19(26-12-14-7-3-1-4-8-14)20(21(22)25)27-13-15-9-5-2-6-10-15/h1-10,16-20,23-24H,11-13H2/t16-,17-,18-,19-,20+/m0/s1
InChIKeyFMIFIAFUOAZUFC-VYJAJWGXSA-N
MW369.42 g/mol
LogP1.10
Rot. Bonds6

About (1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 11675075) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID11675075
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2[C@@H](O)[C@@H](O)CN12
InChIInChI=1S/C21H23NO5/c23-16-11-22-17(18(16)24)19(26-12-14-7-3-1-4-8-14)20(21(22)25)27-13-15-9-5-2-6-10-15/h1-10,16-20,23-24H,11-13H2/t16-,17-,18-,19-,20+/m0/s1
InChIKeyFMIFIAFUOAZUFC-VYJAJWGXSA-N
XLogP1.10
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 11675075) is (1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is O=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2[C@@H](O)[C@@H](O)CN12.
What is the InChIKey of (1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is FMIFIAFUOAZUFC-VYJAJWGXSA-N. The full InChI is InChI=1S/C21H23NO5/c23-16-11-22-17(18(16)24)19(26-12-14-7-3-1-4-8-14)20(21(22)25)27-13-15-9-5-2-6-10-15/h1-10,16-20,23-24H,11-13H2/t16-,17-,18-,19-,20+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 369.42 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 11675075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).