5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol

C13H18O3 — CID 21305767

IUPAC5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
SMILESCOC1C(O)C2C=CC(O)C2=C(C)C12CC2
InChIInChI=1S/C13H18O3/c1-7-10-8(3-4-9(10)14)11(15)12(16-2)13(7)5-6-13/h3-4,8-9,11-12,14-15H,5-6H2,1-2H3
InChIKeyHVTGABSHAGXULJ-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.02
Rot. Bonds1

About 5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol

5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol (PubChem CID 21305767) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol.

Molecular Properties

Compound Name5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
PubChem CID21305767
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
SMILESCOC1C(O)C2C=CC(O)C2=C(C)C12CC2
InChIInChI=1S/C13H18O3/c1-7-10-8(3-4-9(10)14)11(15)12(16-2)13(7)5-6-13/h3-4,8-9,11-12,14-15H,5-6H2,1-2H3
InChIKeyHVTGABSHAGXULJ-UHFFFAOYSA-N
XLogP1.02
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,7R)-dihydroilludin M
CID 127038341
Spiro(cyclopropane-1,5'-(5H)indene)-3',6',7'-triol, 2',3',6',7'-tetrahydro-2',2',4',6'-tetramethyl-, (3'S-(3'alpha,6'beta,7'alpha))-
CID 161813
(1S,4S,5R)-2,2,5,7-tetramethylspiro[1,4-dihydroindene-6,1'-cyclopropane]-1,4,5-triol
CID 163190363
2',2',4',6'-Tetramethyl-2',3',6',7'-tetrahydrospiro[cyclopropane-1,5'-indene]-3',6',7'-triol
CID 254355
(3S,3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol
CID 11746745
1-(5-Hydroxy-1,4-dimethylbicyclo[3,1,0]hex-3-en-2-yl)-2-methylpropanol
CID 129881769
(4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
CID 15834938
2-(1-Hydroxyethyl)-2,3,3a,4,7,7a-hexahydro-1-benzofuran-7-ol
CID 68199951
(1R,4S,5S,6S)-2-(2-hydroxyethyl)-5,6-dimethoxy-4-(2-methylpropyl)cyclohex-2-en-1-ol
CID 117670872
(2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol
CID 118018428
[(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol
CID 118018496
(5R)-1-(hydroxymethyl)-2,5,7-trimethylspiro[4H-indene-6,1'-cyclopropane]-4,5-diol
CID 143408073

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol?
The IUPAC name of 5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol (CID 21305767) is 5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol.
What is the SMILES notation for 5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol?
The canonical SMILES for 5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol is COC1C(O)C2C=CC(O)C2=C(C)C12CC2.
What is the InChIKey of 5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol?
The InChIKey is HVTGABSHAGXULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-7-10-8(3-4-9(10)14)11(15)12(16-2)13(7)5-6-13/h3-4,8-9,11-12,14-15H,5-6H2,1-2H3.
What are the key properties of 5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol?
5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol has a molecular weight of 222.28 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol is sourced from PubChem (CID 21305767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).