benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate

C25H35NO6 — CID 10950353

IUPACbenzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate
SMILESC[C@@H]1C[C@@](C)(CC(=O)OC[C@H]2CCN3CC[C@@H](O)[C@@H]23)O[C@@]1(C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H35NO6/c1-17-13-24(2,32-25(17,3)23(29)31-15-18-7-5-4-6-8-18)14-21(28)30-16-19-9-11-26-12-10-20(27)22(19)26/h4-8,17,19-20,22,27H,9-16H2,1-3H3/t17-,19-,20-,22-,24+,25-/m1/s1
InChIKeyJKKPZYQNMBLQLY-COCBNOESSA-N
MW445.56 g/mol
LogP2.69
Rot. Bonds7

About benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate

benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate (PubChem CID 10950353) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate
PubChem CID10950353
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Namebenzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate
SMILESC[C@@H]1C[C@@](C)(CC(=O)OC[C@H]2CCN3CC[C@@H](O)[C@@H]23)O[C@@]1(C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H35NO6/c1-17-13-24(2,32-25(17,3)23(29)31-15-18-7-5-4-6-8-18)14-21(28)30-16-19-9-11-26-12-10-20(27)22(19)26/h4-8,17,19-20,22,27H,9-16H2,1-3H3/t17-,19-,20-,22-,24+,25-/m1/s1
InChIKeyJKKPZYQNMBLQLY-COCBNOESSA-N
XLogP2.69
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate with MolForge

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Related Compounds

(1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 134924675
methyl (1S,2R,5R,6R,7R,8R)-2-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 49843861
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
CID 10524495
(1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione
CID 10572291
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
CID 10719064
benzyl (3aR,4R,6aS)-4-[(1R,2S)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11165743
benzyl (3aR,4R,6aS)-4-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11304394
[(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate
CID 11662445
(1S,2R,6S,7R,8S)-6,7-dihydroxy-1,2-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11675075
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
CID 15351576
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
CID 21672334
[(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate
CID 25223738

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate?
The IUPAC name of benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate (CID 10950353) is benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate.
What is the SMILES notation for benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate?
The canonical SMILES for benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate is C[C@@H]1C[C@@](C)(CC(=O)OC[C@H]2CCN3CC[C@@H](O)[C@@H]23)O[C@@]1(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate?
The InChIKey is JKKPZYQNMBLQLY-COCBNOESSA-N. The full InChI is InChI=1S/C25H35NO6/c1-17-13-24(2,32-25(17,3)23(29)31-15-18-7-5-4-6-8-18)14-21(28)30-16-19-9-11-26-12-10-20(27)22(19)26/h4-8,17,19-20,22,27H,9-16H2,1-3H3/t17-,19-,20-,22-,24+,25-/m1/s1.
What are the key properties of benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate?
benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate is sourced from PubChem (CID 10950353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).