(1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one

C11H14O2 — CID 130834335

IUPAC(1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one
SMILESO=C1C[C@@H]2C=C[C@H]([C@@H]1CO)C21CC1
InChIInChI=1S/C11H14O2/c12-6-8-9-2-1-7(5-10(8)13)11(9)3-4-11/h1-2,7-9,12H,3-6H2/t7-,8-,9+/m0/s1
InChIKeyFMLAYNVCKUEWTL-XHNCKOQMSA-N
MW178.23 g/mol
LogP1.15
Rot. Bonds1

About (1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one

(1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one (PubChem CID 130834335) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name(1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one
PubChem CID130834335
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one
SMILESO=C1C[C@@H]2C=C[C@H]([C@@H]1CO)C21CC1
InChIInChI=1S/C11H14O2/c12-6-8-9-2-1-7(5-10(8)13)11(9)3-4-11/h1-2,7-9,12H,3-6H2/t7-,8-,9+/m0/s1
InChIKeyFMLAYNVCKUEWTL-XHNCKOQMSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-2-(hydroxymethyl)cyclopentan-1-one
CID 175199406
2-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 14890741
methyl (1R,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 6427507
(1R,4R)-8,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10678411
(1S,2S,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 136738025
2,3,4-tris(hydroxymethyl)cyclohexan-1-one
CID 23200045
(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11630349
(5R,6S)-6-(hydroxymethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione
CID 155249702
2-(hydroxymethyl)cyclohexane-1,3-dione
CID 130028608
4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
CID 3841543
(1S,4R,7S,10R,11S,14R,15S,18R)-heptacyclo[8.4.4.14,7.111,14.01,10.03,8.015,18]icosa-3(8),5,12,16-tetraene-2,9-dione
CID 10379358
(1R,2R,6S,7S)-4-propan-2-ylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 949855

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one?
The IUPAC name of (1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one (CID 130834335) is (1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one.
What is the SMILES notation for (1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one?
The canonical SMILES for (1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one is O=C1C[C@@H]2C=C[C@H]([C@@H]1CO)C21CC1.
What is the InChIKey of (1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one?
The InChIKey is FMLAYNVCKUEWTL-XHNCKOQMSA-N. The full InChI is InChI=1S/C11H14O2/c12-6-8-9-2-1-7(5-10(8)13)11(9)3-4-11/h1-2,7-9,12H,3-6H2/t7-,8-,9+/m0/s1.
What are the key properties of (1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one?
(1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one has a molecular weight of 178.23 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-(hydroxymethyl)spiro[bicyclo[3.2.1]oct-6-ene-8,1'-cyclopropane]-3-one is sourced from PubChem (CID 130834335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).