3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one

C16H22O4 — CID 85223032

IUPAC3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one
SMILESCC1=C2C(O)C(C)(CO)C3CC23C(=O)C(C)(O)C12CC2
InChIInChI=1S/C16H22O4/c1-8-10-11(18)13(2,7-17)9-6-16(9,10)12(19)14(3,20)15(8)4-5-15/h9,11,17-18,20H,4-7H2,1-3H3
InChIKeySFZUGOBVAURKRG-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.80
Rot. Bonds1

About 3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one

3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one (PubChem CID 85223032) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one.

Molecular Properties

Compound Name3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one
PubChem CID85223032
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one
SMILESCC1=C2C(O)C(C)(CO)C3CC23C(=O)C(C)(O)C12CC2
InChIInChI=1S/C16H22O4/c1-8-10-11(18)13(2,7-17)9-6-16(9,10)12(19)14(3,20)15(8)4-5-15/h9,11,17-18,20H,4-7H2,1-3H3
InChIKeySFZUGOBVAURKRG-UHFFFAOYSA-N
XLogP0.80
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2'S,5'R)-5'-hydroxy-2'-(hydroxymethyl)-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-1',4'-dione
CID 10220879
[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
CID 146658209
(1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one
CID 118440117
(1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
CID 130859602
[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
CID 15507889
10,11,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 14610580
N-[(1R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]methanesulfonamide
CID 176846376
N-hydroxy-N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]acetamide
CID 59164852
[cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate
CID 88892365
(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxo-1'-[(sulfamoylamino)methyl]spiro[cyclopropane-1,6'-indene]
CID 45487198
[(5'R)-1'-(acetyloxymethyl)-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-2'-yl]methyl acetate
CID 15463319
tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 150540233

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one?
The IUPAC name of 3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one (CID 85223032) is 3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one.
What is the SMILES notation for 3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one?
The canonical SMILES for 3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one is CC1=C2C(O)C(C)(CO)C3CC23C(=O)C(C)(O)C12CC2.
What is the InChIKey of 3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one?
The InChIKey is SFZUGOBVAURKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-8-10-11(18)13(2,7-17)9-6-16(9,10)12(19)14(3,20)15(8)4-5-15/h9,11,17-18,20H,4-7H2,1-3H3.
What are the key properties of 3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one?
3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one has a molecular weight of 278.35 g/mol, XLogP of 0.80, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one is sourced from PubChem (CID 85223032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).