1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one

C15H20O4 — CID 75301181

IUPAC1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one
SMILESCC1(OO)OCCC2CC3(C=CC(=O)C=C3)CC21C
InChIInChI=1S/C15H20O4/c1-13-10-15(6-3-12(16)4-7-15)9-11(13)5-8-18-14(13,2)19-17/h3-4,6-7,11,17H,5,8-10H2,1-2H3
InChIKeySPAQXFBPAPSVLK-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.71
Rot. Bonds1

About 1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one

1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 75301181) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID75301181
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one
SMILESCC1(OO)OCCC2CC3(C=CC(=O)C=C3)CC21C
InChIInChI=1S/C15H20O4/c1-13-10-15(6-3-12(16)4-7-15)9-11(13)5-8-18-14(13,2)19-17/h3-4,6-7,11,17H,5,8-10H2,1-2H3
InChIKeySPAQXFBPAPSVLK-UHFFFAOYSA-N
XLogP2.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one with MolForge

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Related Compounds

actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one
CID 58802165
3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 10909776
9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one
CID 74109618
(3aR,5S,7aR)-5-ethoxy-7a-methyl-3,3a,4,5-tetrahydro-2H-1-benzofuran
CID 10954159
2-ethoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one
CID 101146425
1,2-dioxaspiro[2.5]octa-4,7-dien-6-one
CID 71337471
(4R)-4-methoxy-2,2-dimethyloxane
CID 170120982
4-methoxy-4-methylcyclohexa-2,5-dien-1-one
CID 687255
(2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one
CID 56837720
(3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 162934242
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one
CID 59853541

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of 1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one (CID 75301181) is 1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one.
What is the SMILES notation for 1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for 1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one is CC1(OO)OCCC2CC3(C=CC(=O)C=C3)CC21C.
What is the InChIKey of 1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is SPAQXFBPAPSVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-13-10-15(6-3-12(16)4-7-15)9-11(13)5-8-18-14(13,2)19-17/h3-4,6-7,11,17H,5,8-10H2,1-2H3.
What are the key properties of 1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one?
1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 264.32 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 75301181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).