2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol

C9H14O5 — CID 149018534

IUPAC2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol
SMILESC#CCOC1C(O)COC(CO)C1O
InChIInChI=1S/C9H14O5/c1-2-3-13-9-6(11)5-14-7(4-10)8(9)12/h1,6-12H,3-5H2
InChIKeyQDABECBHXWILKB-UHFFFAOYSA-N
MW202.21 g/mol
LogP-1.88
Rot. Bonds3

About 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol

2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol (PubChem CID 149018534) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol
PubChem CID149018534
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol
SMILESC#CCOC1C(O)COC(CO)C1O
InChIInChI=1S/C9H14O5/c1-2-3-13-9-6(11)5-14-7(4-10)8(9)12/h1,6-12H,3-5H2
InChIKeyQDABECBHXWILKB-UHFFFAOYSA-N
XLogP-1.88
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 19699733
(2R,3R,4R,5S)-2-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 18645218
(2R,4R,5S)-2-[[(3R,4S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91080533
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6102335
(3R,4R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 59922885
ethane;2-(hydroxymethyl)oxolane-3,4-diol
CID 168985261
(3S,4S,5S,6S)-5,6-bis(hydroxymethyl)oxane-3,4-diol
CID 166946041
[(2R,4R)-3-[(2-methylpropan-2-yl)oxy]-4-prop-2-ynoxyoxolan-2-yl]methanol
CID 177296818
(3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118862580
(3R,3aR,6R,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118862581
(3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol
CID 135036867
(3R,4R,5S,6S)-6-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol
CID 100993548

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol?
The IUPAC name of 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol (CID 149018534) is 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol.
What is the SMILES notation for 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol?
The canonical SMILES for 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol is C#CCOC1C(O)COC(CO)C1O.
What is the InChIKey of 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol?
The InChIKey is QDABECBHXWILKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-3-13-9-6(11)5-14-7(4-10)8(9)12/h1,6-12H,3-5H2.
What are the key properties of 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol?
2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol has a molecular weight of 202.21 g/mol, XLogP of -1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol is sourced from PubChem (CID 149018534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).