(2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol

C9H12O3 — CID 88976647

IUPAC(2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol
SMILESC#C/C=C/[C@H]1O[C@@H](C)C(O)[C@H]1O
InChIInChI=1S/C9H12O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h1,4-11H,2H3/b5-4+/t6-,7+,8?,9-/m0/s1
InChIKeyKFRNZHWTJASSKK-JJWQTFPKSA-N
MW168.19 g/mol
LogP-0.32
Rot. Bonds1

About (2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol

(2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol (PubChem CID 88976647) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol
PubChem CID88976647
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol
SMILESC#C/C=C/[C@H]1O[C@@H](C)C(O)[C@H]1O
InChIInChI=1S/C9H12O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h1,4-11H,2H3/b5-4+/t6-,7+,8?,9-/m0/s1
InChIKeyKFRNZHWTJASSKK-JJWQTFPKSA-N
XLogP-0.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol (CID 88976647) is (2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol is C#C/C=C/[C@H]1O[C@@H](C)C(O)[C@H]1O.
What is the InChIKey of (2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol?
The InChIKey is KFRNZHWTJASSKK-JJWQTFPKSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h1,4-11H,2H3/b5-4+/t6-,7+,8?,9-/m0/s1.
What are the key properties of (2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol?
(2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol has a molecular weight of 168.19 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-[(E)-but-1-en-3-ynyl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 88976647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).