(2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane

C11H18O — CID 58013636

IUPAC(2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane
SMILESC#C[C@@H]1OC(C)[C@@H](C)[C@H](C)[C@@H]1C
InChIInChI=1S/C11H18O/c1-6-11-9(4)7(2)8(3)10(5)12-11/h1,7-11H,2-5H3/t7-,8-,9-,10?,11-/m0/s1
InChIKeyUVHSAAMWAFQYGP-DNEDZOLUSA-N
MW166.26 g/mol
LogP2.32
Rot. Bonds

About (2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane

(2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane (PubChem CID 58013636) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane
PubChem CID58013636
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane
SMILESC#C[C@@H]1OC(C)[C@@H](C)[C@H](C)[C@@H]1C
InChIInChI=1S/C11H18O/c1-6-11-9(4)7(2)8(3)10(5)12-11/h1,7-11H,2-5H3/t7-,8-,9-,10?,11-/m0/s1
InChIKeyUVHSAAMWAFQYGP-DNEDZOLUSA-N
XLogP2.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane?
The IUPAC name of (2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane (CID 58013636) is (2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane.
What is the SMILES notation for (2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane?
The canonical SMILES for (2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane is C#C[C@@H]1OC(C)[C@@H](C)[C@H](C)[C@@H]1C.
What is the InChIKey of (2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane?
The InChIKey is UVHSAAMWAFQYGP-DNEDZOLUSA-N. The full InChI is InChI=1S/C11H18O/c1-6-11-9(4)7(2)8(3)10(5)12-11/h1,7-11H,2-5H3/t7-,8-,9-,10?,11-/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane?
(2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane has a molecular weight of 166.26 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane is sourced from PubChem (CID 58013636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).