(3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol

C12H23NO7 — CID 134969739

IUPAC(3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
SMILESCO[C@H]1OC(CO)[C@@H](O)C(O)C1C(O)[C@@H]1C[C@H](O)CN1
InChIInChI=1S/C12H23NO7/c1-19-12-8(9(16)6-2-5(15)3-13-6)11(18)10(17)7(4-14)20-12/h5-18H,2-4H2,1H3/t5-,6-,7?,8?,9?,10+,11?,12-/m0/s1
InChIKeyVRIDOEUOOQGAJK-RUSCZPBYSA-N
MW293.32 g/mol
LogP-3.23
Rot. Bonds4

About (3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol

(3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol (PubChem CID 134969739) has the molecular formula C12H23NO7 and a molecular weight of 293.32 g/mol. Its IUPAC name is (3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
PubChem CID134969739
Molecular FormulaC12H23NO7
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC Name(3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
SMILESCO[C@H]1OC(CO)[C@@H](O)C(O)C1C(O)[C@@H]1C[C@H](O)CN1
InChIInChI=1S/C12H23NO7/c1-19-12-8(9(16)6-2-5(15)3-13-6)11(18)10(17)7(4-14)20-12/h5-18H,2-4H2,1H3/t5-,6-,7?,8?,9?,10+,11?,12-/m0/s1
InChIKeyVRIDOEUOOQGAJK-RUSCZPBYSA-N
XLogP-3.23
TPSA131.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.32
LogP ≤ 5-3.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(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
(2R,3R,4S,5S,6R)-2-[(2S)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162959756
(2S,3R,4S,5S,6R)-2-[[(1R,2R,5R,6R,7R,8R)-6,7-dihydroxy-1,5-bis(hydroxymethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72199476
(2S,3R,4S)-4-[(S)-(3,4-dihydroxypyrrolidin-2-yl)-hydroxymethyl]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 44382346
(2S,4S)-4-[(S)-(3,4-dihydroxypyrrolidin-2-yl)-hydroxymethyl]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 44382387
(2R,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-6-[(2S,3R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxane-3,4,5-triol
CID 68442610
(2R,3S,4R,5R,6R)-6-[(2S,3R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol
CID 69751983
(3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol
CID 142927778
(2R,3R,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol
CID 142927779
(2R,3R,5S)-5-[(2R,5S,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]-6-(hydroxymethyl)oxane-3,4-diol
CID 163704780
N-[(2R,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]oxan-3-yl]acetamide
CID 101154106

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The IUPAC name of (3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol (CID 134969739) is (3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol.
What is the SMILES notation for (3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The canonical SMILES for (3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol is CO[C@H]1OC(CO)[C@@H](O)C(O)C1C(O)[C@@H]1C[C@H](O)CN1.
What is the InChIKey of (3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The InChIKey is VRIDOEUOOQGAJK-RUSCZPBYSA-N. The full InChI is InChI=1S/C12H23NO7/c1-19-12-8(9(16)6-2-5(15)3-13-6)11(18)10(17)7(4-14)20-12/h5-18H,2-4H2,1H3/t5-,6-,7?,8?,9?,10+,11?,12-/m0/s1.
What are the key properties of (3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
(3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol has a molecular weight of 293.32 g/mol, XLogP of -3.23, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-[hydroxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol is sourced from PubChem (CID 134969739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).