5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one

C14H16O3 — CID 156549604

IUPAC5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C(CO)C2=C(C)C3(CC3)C(O)C(=O)C2=C1
InChIInChI=1S/C14H16O3/c1-7-5-9-11(10(7)6-15)8(2)14(3-4-14)13(17)12(9)16/h5,13,15,17H,3-4,6H2,1-2H3
InChIKeySQPKYLUMNKCUTH-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.28
Rot. Bonds1

About 5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one

5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one (PubChem CID 156549604) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
PubChem CID156549604
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C(CO)C2=C(C)C3(CC3)C(O)C(=O)C2=C1
InChIInChI=1S/C14H16O3/c1-7-5-9-11(10(7)6-15)8(2)14(3-4-14)13(17)12(9)16/h5,13,15,17H,3-4,6H2,1-2H3
InChIKeySQPKYLUMNKCUTH-UHFFFAOYSA-N
XLogP1.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
CID 118439883
3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate
CID 121458934
(5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
CID 118439880
2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate
CID 118440053
[cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate
CID 88892365
N-hydroxy-N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]acetamide
CID 59164852
(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxo-1'-[(sulfamoylamino)methyl]spiro[cyclopropane-1,6'-indene]
CID 45487198
4,5-dimethylspiro[2.4]hept-5-en-7-one
CID 102097578
2-hydroxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate
CID 71129565
2-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]isoindole-1,3-dione
CID 118440000
(5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 131162625
5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 130037543

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
The IUPAC name of 5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one (CID 156549604) is 5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one.
What is the SMILES notation for 5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
The canonical SMILES for 5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one is CC1=C(CO)C2=C(C)C3(CC3)C(O)C(=O)C2=C1.
What is the InChIKey of 5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
The InChIKey is SQPKYLUMNKCUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-7-5-9-11(10(7)6-15)8(2)14(3-4-14)13(17)12(9)16/h5,13,15,17H,3-4,6H2,1-2H3.
What are the key properties of 5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one has a molecular weight of 232.28 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-(hydroxymethyl)-2,7-dimethylspiro[5H-indene-6,1'-cyclopropane]-4-one is sourced from PubChem (CID 156549604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).