(1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C14H21IO2 — CID 172571618

IUPAC(1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC#CCO[C@H]1C[C@@]2(C(C)C)O[C@]1(C)C[C@H]2I
InChIInChI=1S/C14H21IO2/c1-5-6-7-16-12-9-14(10(2)3)11(15)8-13(12,4)17-14/h10-12H,7-9H2,1-4H3/t11-,12+,13-,14+/m1/s1
InChIKeyYDMHZOAMFMPRMS-RQJABVFESA-N
MW348.22 g/mol
LogP3.18
Rot. Bonds3

About (1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571618) has the molecular formula C14H21IO2 and a molecular weight of 348.22 g/mol. Its IUPAC name is (1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID172571618
Molecular FormulaC14H21IO2
Molecular Weight348.22 g/mol
Exact Mass348.06
IUPAC Name(1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC#CCO[C@H]1C[C@@]2(C(C)C)O[C@]1(C)C[C@H]2I
InChIInChI=1S/C14H21IO2/c1-5-6-7-16-12-9-14(10(2)3)11(15)8-13(12,4)17-14/h10-12H,7-9H2,1-4H3/t11-,12+,13-,14+/m1/s1
InChIKeyYDMHZOAMFMPRMS-RQJABVFESA-N
XLogP3.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 172571618) is (1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CC#CCO[C@H]1C[C@@]2(C(C)C)O[C@]1(C)C[C@H]2I.
What is the InChIKey of (1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is YDMHZOAMFMPRMS-RQJABVFESA-N. The full InChI is InChI=1S/C14H21IO2/c1-5-6-7-16-12-9-14(10(2)3)11(15)8-13(12,4)17-14/h10-12H,7-9H2,1-4H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of (1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 348.22 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R)-2-but-2-ynoxy-5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).