3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate

C14H20O4 — CID 100995604

IUPAC3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate
SMILESCOC(=O)OCC#C[C@@]1(O)CCC12CCCCC2
InChIInChI=1S/C14H20O4/c1-17-12(15)18-11-5-8-14(16)10-9-13(14)6-3-2-4-7-13/h16H,2-4,6-7,9-11H2,1H3/t14-/m1/s1
InChIKeyPYKNNXLEPZFKEO-CQSZACIVSA-N
MW252.31 g/mol
LogP2.25
Rot. Bonds1

About 3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate

3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate (PubChem CID 100995604) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate.

Molecular Properties

Compound Name3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate
PubChem CID100995604
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate
SMILESCOC(=O)OCC#C[C@@]1(O)CCC12CCCCC2
InChIInChI=1S/C14H20O4/c1-17-12(15)18-11-5-8-14(16)10-9-13(14)6-3-2-4-7-13/h16H,2-4,6-7,9-11H2,1H3/t14-/m1/s1
InChIKeyPYKNNXLEPZFKEO-CQSZACIVSA-N
XLogP2.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate?
The IUPAC name of 3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate (CID 100995604) is 3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate.
What is the SMILES notation for 3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate?
The canonical SMILES for 3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate is COC(=O)OCC#C[C@@]1(O)CCC12CCCCC2.
What is the InChIKey of 3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate?
The InChIKey is PYKNNXLEPZFKEO-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20O4/c1-17-12(15)18-11-5-8-14(16)10-9-13(14)6-3-2-4-7-13/h16H,2-4,6-7,9-11H2,1H3/t14-/m1/s1.
What are the key properties of 3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate?
3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate has a molecular weight of 252.31 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate is sourced from PubChem (CID 100995604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).