(1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol

C11H16O2 — CID 91599212

IUPAC(1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol
SMILES[13CH3][13C]#[13C][13C@@H]1C2(CCCCC2)[13C]1(O)O
InChIInChI=1S/C11H16O2/c1-2-6-9-10(11(9,12)13)7-4-3-5-8-10/h9,12-13H,3-5,7-8H2,1H3/t9-/m1/s1/i1+1,2+1,6+1,9+1,11+1
InChIKeyYPHBIQAHGUHEBH-NWMBVHOQSA-N
MW185.21 g/mol
LogP1.27
Rot. Bonds

About (1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol

(1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol (PubChem CID 91599212) has the molecular formula C11H16O2 and a molecular weight of 185.21 g/mol. Its IUPAC name is (1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol.

Molecular Properties

Compound Name(1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol
PubChem CID91599212
Molecular FormulaC11H16O2
Molecular Weight185.21 g/mol
Exact Mass185.13
IUPAC Name(1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol
SMILES[13CH3][13C]#[13C][13C@@H]1C2(CCCCC2)[13C]1(O)O
InChIInChI=1S/C11H16O2/c1-2-6-9-10(11(9,12)13)7-4-3-5-8-10/h9,12-13H,3-5,7-8H2,1H3/t9-/m1/s1/i1+1,2+1,6+1,9+1,11+1
InChIKeyYPHBIQAHGUHEBH-NWMBVHOQSA-N
XLogP1.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-1-methylspiro[2.5]octan-2-ol
CID 13086994
3,4,4,5-Tetramethyldec-1-yne-1,3-diol
CID 21965121
5-(2',2'-Dimethylcyclopropyl)-3-methyl-1-pentyn-3-ol
CID 54128721
3-Spiro[2.5]octan-2-ylpropane-1,1,1-triol
CID 54562283
1-(2-Methylcyclohexyl)hex-4-yne-1,1-diol
CID 57063629
(1R)-1-ethynylspiro[2.5]octane-2,2-diol
CID 87556196
2-Methylspiro[2.5]octane-8,8-diol
CID 91171330
5-Cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one
CID 118949125
2-Tert-butylcyclohexane-1,1-diol
CID 129697825
3-Butyl-2-tert-butylcyclopropane-1,1-diol
CID 141086878
3-Cyclohexyl-4,4-dimethylpent-1-yn-3-ol
CID 153698934
2-(1-Hex-1-ynyl-2-methylcyclohexyl)propan-2-ol
CID 24866405

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol?
The IUPAC name of (1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol (CID 91599212) is (1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol.
What is the SMILES notation for (1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol?
The canonical SMILES for (1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol is [13CH3][13C]#[13C][13C@@H]1C2(CCCCC2)[13C]1(O)O.
What is the InChIKey of (1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol?
The InChIKey is YPHBIQAHGUHEBH-NWMBVHOQSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-6-9-10(11(9,12)13)7-4-3-5-8-10/h9,12-13H,3-5,7-8H2,1H3/t9-/m1/s1/i1+1,2+1,6+1,9+1,11+1.
What are the key properties of (1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol?
(1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol has a molecular weight of 185.21 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,2,3-13C3)prop-1-ynylspiro[2.5]octane-2,2-diol is sourced from PubChem (CID 91599212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).