(2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol

C11H18O4 — CID 57438884

IUPAC(2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol
SMILESC#CC[C@@H](O)[C@@H](CO)[C@H](C=C)OCOC
InChIInChI=1S/C11H18O4/c1-4-6-10(13)9(7-12)11(5-2)15-8-14-3/h1,5,9-13H,2,6-8H2,3H3/t9-,10-,11+/m1/s1
InChIKeyWSRQNCHAEFZKGK-MXWKQRLJSA-N
MW214.26 g/mol
LogP0.15
Rot. Bonds8

About (2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol

(2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol (PubChem CID 57438884) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol.

Molecular Properties

Compound Name(2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol
PubChem CID57438884
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol
SMILESC#CC[C@@H](O)[C@@H](CO)[C@H](C=C)OCOC
InChIInChI=1S/C11H18O4/c1-4-6-10(13)9(7-12)11(5-2)15-8-14-3/h1,5,9-13H,2,6-8H2,3H3/t9-,10-,11+/m1/s1
InChIKeyWSRQNCHAEFZKGK-MXWKQRLJSA-N
XLogP0.15
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol?
The IUPAC name of (2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol (CID 57438884) is (2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol.
What is the SMILES notation for (2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol?
The canonical SMILES for (2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol is C#CC[C@@H](O)[C@@H](CO)[C@H](C=C)OCOC.
What is the InChIKey of (2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol?
The InChIKey is WSRQNCHAEFZKGK-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-6-10(13)9(7-12)11(5-2)15-8-14-3/h1,5,9-13H,2,6-8H2,3H3/t9-,10-,11+/m1/s1.
What are the key properties of (2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol?
(2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol has a molecular weight of 214.26 g/mol, XLogP of 0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol is sourced from PubChem (CID 57438884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).