[(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate

C14H21NO7 — CID 10958017

IUPAC[(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)N2CC[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C14H21NO7/c1-7(17)20-11-4-5-15-10(6-16)13(21-8(2)18)14(12(11)15)22-9(3)19/h10-14,16H,4-6H2,1-3H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyPDAZDJMOZYSQHE-DHGKCCLASA-N
MW315.32 g/mol
LogP-0.77
Rot. Bonds4

About [(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate

[(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate (PubChem CID 10958017) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is [(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
PubChem CID10958017
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name[(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)N2CC[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C14H21NO7/c1-7(17)20-11-4-5-15-10(6-16)13(21-8(2)18)14(12(11)15)22-9(3)19/h10-14,16H,4-6H2,1-3H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyPDAZDJMOZYSQHE-DHGKCCLASA-N
XLogP-0.77
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Hyacinthacine A6
CID 11127013
Hyacinthacine B3
CID 10262292
alpha-5-C-(1,3-Dihydroxybutyl)hyacinthacine A1
CID 10355288
alpha-5-C-(3-Hydroxybutyl)-7-epi-australine
CID 11254004
Hyacinthacine A4
CID 637059
Hyacinthacine B4
CID 10976560
Hyacinthacine B5
CID 11009014
Hyacinthacine A7
CID 11116780
Hyacinthacine B7
CID 16736266
Hyacinthacine C3
CID 16737238
Hyacinthacine C2
CID 16737240
(1R,2R,3R,5S,8R)-5-(3-hydroxybutyl)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 16737241

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
The IUPAC name of [(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate (CID 10958017) is [(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate.
What is the SMILES notation for [(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
The canonical SMILES for [(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)N2CC[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
The InChIKey is PDAZDJMOZYSQHE-DHGKCCLASA-N. The full InChI is InChI=1S/C14H21NO7/c1-7(17)20-11-4-5-15-10(6-16)13(21-8(2)18)14(12(11)15)22-9(3)19/h10-14,16H,4-6H2,1-3H3/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of [(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
[(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate has a molecular weight of 315.32 g/mol, XLogP of -0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate is sourced from PubChem (CID 10958017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).