(6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate

C16H22O5 — CID 163112466

IUPAC(6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate
SMILESCC(=O)OC1OC=CC12CC1=CC(OO)CCC1C2(C)C
InChIInChI=1S/C16H22O5/c1-10(17)20-14-16(6-7-19-14)9-11-8-12(21-18)4-5-13(11)15(16,2)3/h6-8,12-14,18H,4-5,9H2,1-3H3
InChIKeyPXCWZNWKOPOIHV-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.03
Rot. Bonds2

About (6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate

(6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate (PubChem CID 163112466) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate.

Molecular Properties

Compound Name(6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate
PubChem CID163112466
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate
SMILESCC(=O)OC1OC=CC12CC1=CC(OO)CCC1C2(C)C
InChIInChI=1S/C16H22O5/c1-10(17)20-14-16(6-7-19-14)9-11-8-12(21-18)4-5-13(11)15(16,2)3/h6-8,12-14,18H,4-5,9H2,1-3H3
InChIKeyPXCWZNWKOPOIHV-UHFFFAOYSA-N
XLogP3.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate
CID 11074321
(2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]
CID 162994506
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
CID 10559066
ethane;(4-methylcyclohex-2-en-1-yl) acetate
CID 142062664
(5-methyl-2,3-dihydrofuran-3-yl) acetate
CID 57066065
(2-methoxycyclobutyl) acetate
CID 68941344
(4-chlorocyclohept-2-en-1-yl) acetate
CID 12936437
[(3S,4S)-3-acetyloxypiperidin-4-yl] acetate
CID 59640733
[(1R,2S,5R)-6-oxabicyclo[3.1.0]hexan-2-yl] acetate
CID 100941844
(2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate
CID 13013140
[(4S)-3-acetyloxypiperidin-4-yl] acetate
CID 66827277

Frequently Asked Questions

What is the IUPAC name of (6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate?
The IUPAC name of (6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate (CID 163112466) is (6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate.
What is the SMILES notation for (6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate?
The canonical SMILES for (6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate is CC(=O)OC1OC=CC12CC1=CC(OO)CCC1C2(C)C.
What is the InChIKey of (6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate?
The InChIKey is PXCWZNWKOPOIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-10(17)20-14-16(6-7-19-14)9-11-8-12(21-18)4-5-13(11)15(16,2)3/h6-8,12-14,18H,4-5,9H2,1-3H3.
What are the key properties of (6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate?
(6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate has a molecular weight of 294.35 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate is sourced from PubChem (CID 163112466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).