(2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

C18H33NO6 — CID 44559511

IUPAC(2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@H]1N[C@H](C(O)CCC[C@@H]2CCC[C@]3(CCCCO3)O2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H33NO6/c20-11-13-16(22)17(23)15(19-13)14(21)7-3-5-12-6-4-9-18(25-12)8-1-2-10-24-18/h12-17,19-23H,1-11H2/t12-,13-,14?,15-,16-,17-,18+/m1/s1
InChIKeyLIWCKHSHUMELES-IFZFKGJESA-N
MW359.46 g/mol
LogP0.04
Rot. Bonds6

About (2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 44559511) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID44559511
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name(2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@H]1N[C@H](C(O)CCC[C@@H]2CCC[C@]3(CCCCO3)O2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H33NO6/c20-11-13-16(22)17(23)15(19-13)14(21)7-3-5-12-6-4-9-18(25-12)8-1-2-10-24-18/h12-17,19-23H,1-11H2/t12-,13-,14?,15-,16-,17-,18+/m1/s1
InChIKeyLIWCKHSHUMELES-IFZFKGJESA-N
XLogP0.04
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
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

Analyze (2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (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) is (2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is OC[C@H]1N[C@H](C(O)CCC[C@@H]2CCC[C@]3(CCCCO3)O2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is LIWCKHSHUMELES-IFZFKGJESA-N. The full InChI is InChI=1S/C18H33NO6/c20-11-13-16(22)17(23)15(19-13)14(21)7-3-5-12-6-4-9-18(25-12)8-1-2-10-24-18/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-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 359.46 g/mol, XLogP of 0.04, 6 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-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 44559511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).