(2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

C18H33NO6 — CID 102120240

IUPAC(2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@H]1N[C@H]([C@H](O)CCCCC2CCCC3(CCCO3)O2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H33NO6/c20-11-13-16(22)17(23)15(19-13)14(21)7-2-1-5-12-6-3-8-18(25-12)9-4-10-24-18/h12-17,19-23H,1-11H2/t12?,13-,14-,15-,16-,17-,18?/m1/s1
InChIKeyDCEQEWFABGFSHE-HUJYPYJOSA-N
MW359.46 g/mol
LogP0.04
Rot. Bonds7

About (2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 102120240) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID102120240
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name(2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@H]1N[C@H]([C@H](O)CCCCC2CCCC3(CCCO3)O2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H33NO6/c20-11-13-16(22)17(23)15(19-13)14(21)7-2-1-5-12-6-3-8-18(25-12)9-4-10-24-18/h12-17,19-23H,1-11H2/t12?,13-,14-,15-,16-,17-,18?/m1/s1
InChIKeyDCEQEWFABGFSHE-HUJYPYJOSA-N
XLogP0.04
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol with MolForge

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Related Compounds

(2r,3r,4r,5r)-4-Hydroxy-2,5-Bis(Hydroxymethyl)pyrrolidin-3-Yl Alpha-D-Glucopyranoside
CID 10947328
(2R,3R,4R,5R)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 11233693
(2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 44559511
(2R,3S,4S,5S,6R)-2-((2R,3R,4R,5R)-4-hydroxy-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-3-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 10246556
(2S,3S,4S,5S,6R)-2-((2R,3S,4S,5R,6R)-3,5-dihydroxy-2-((2R,3R,4R,5R)-4-hydroxy-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-3-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 10391299
Broussonetine G
CID 10338519
2-(9,13-Dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 85292330
Broussonetine H
CID 102120241
(1R,2R,3R,6S,7S,8S)-3-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1,2,7-triol
CID 72199333
(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11616814
(2R,3R,4R,5R)-2-[(9R)-9,13-dihydroxytridecyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10860963
(2R,3R,4S,5R)-2-[(2S)-2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-hydroxyethoxy]oxane-3,4,5-triol
CID 15489823

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 102120240) is (2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is OC[C@H]1N[C@H]([C@H](O)CCCCC2CCCC3(CCCO3)O2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is DCEQEWFABGFSHE-HUJYPYJOSA-N. The full InChI is InChI=1S/C18H33NO6/c20-11-13-16(22)17(23)15(19-13)14(21)7-2-1-5-12-6-3-8-18(25-12)9-4-10-24-18/h12-17,19-23H,1-11H2/t12?,13-,14-,15-,16-,17-,18?/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 359.46 g/mol, XLogP of 0.04, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 102120240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).