(2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol

C13H23NO7 — CID 134969826

IUPAC(2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol
SMILESCO[C@@H]1O[C@@H](C(O)CO)/C(=C\C[C@@H]2NCC(O)C2O)[C@@H]1O
InChIInChI=1S/C13H23NO7/c1-20-13-10(18)6(12(21-13)9(17)5-15)2-3-7-11(19)8(16)4-14-7/h2,7-19H,3-5H2,1H3/b6-2-/t7-,8?,9?,10-,11?,12+,13+/m0/s1
InChIKeyTWSXSBJXGSXWCN-OCWXKOTGSA-N
MW305.33 g/mol
LogP-2.92
Rot. Bonds5

About (2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol

(2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol (PubChem CID 134969826) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol
PubChem CID134969826
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Name(2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol
SMILESCO[C@@H]1O[C@@H](C(O)CO)/C(=C\C[C@@H]2NCC(O)C2O)[C@@H]1O
InChIInChI=1S/C13H23NO7/c1-20-13-10(18)6(12(21-13)9(17)5-15)2-3-7-11(19)8(16)4-14-7/h2,7-19H,3-5H2,1H3/b6-2-/t7-,8?,9?,10-,11?,12+,13+/m0/s1
InChIKeyTWSXSBJXGSXWCN-OCWXKOTGSA-N
XLogP-2.92
TPSA131.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.33
LogP ≤ 5-2.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol?
The IUPAC name of (2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol (CID 134969826) is (2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol is CO[C@@H]1O[C@@H](C(O)CO)/C(=C\C[C@@H]2NCC(O)C2O)[C@@H]1O.
What is the InChIKey of (2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol?
The InChIKey is TWSXSBJXGSXWCN-OCWXKOTGSA-N. The full InChI is InChI=1S/C13H23NO7/c1-20-13-10(18)6(12(21-13)9(17)5-15)2-3-7-11(19)8(16)4-14-7/h2,7-19H,3-5H2,1H3/b6-2-/t7-,8?,9?,10-,11?,12+,13+/m0/s1.
What are the key properties of (2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol?
(2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol has a molecular weight of 305.33 g/mol, XLogP of -2.92, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2Z)-2-[(2R,4S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-ylidene]ethyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 134969826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).