(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one

C15H22O2 — CID 134827983

IUPAC(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one
SMILESCC(C)=CCC[C@]1(C)[C@H]2CC(=O)[C@@]3(CO3)[C@@H]1C2
InChIInChI=1S/C15H22O2/c1-10(2)5-4-6-14(3)11-7-12(14)15(9-17-15)13(16)8-11/h5,11-12H,4,6-9H2,1-3H3/t11-,12-,14-,15-/m1/s1
InChIKeyZOBZLVWHOJAZKQ-QHSBEEBCSA-N
MW234.34 g/mol
LogP3.12
Rot. Bonds3

About (1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one

(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one (PubChem CID 134827983) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one.

Molecular Properties

Compound Name(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one
PubChem CID134827983
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one
SMILESCC(C)=CCC[C@]1(C)[C@H]2CC(=O)[C@@]3(CO3)[C@@H]1C2
InChIInChI=1S/C15H22O2/c1-10(2)5-4-6-14(3)11-7-12(14)15(9-17-15)13(16)8-11/h5,11-12H,4,6-9H2,1-3H3/t11-,12-,14-,15-/m1/s1
InChIKeyZOBZLVWHOJAZKQ-QHSBEEBCSA-N
XLogP3.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one
CID 170988893
(4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one
CID 10879182
(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane
CID 101410501
(1S,6R)-6-methyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
CID 163060993
(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 15240825
7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 123623973
(1R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,1'-cyclopropane]-3-one
CID 13468509
(1S,5S)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,1'-cyclopropane]-3-one
CID 13468510
(6R,7R)-1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
CID 56928116
(2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one
CID 135069914
4-(4-methylpent-3-enyl)oxetan-2-one
CID 87991853
[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one?
The IUPAC name of (1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one (CID 134827983) is (1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one.
What is the SMILES notation for (1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one?
The canonical SMILES for (1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one is CC(C)=CCC[C@]1(C)[C@H]2CC(=O)[C@@]3(CO3)[C@@H]1C2.
What is the InChIKey of (1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one?
The InChIKey is ZOBZLVWHOJAZKQ-QHSBEEBCSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)5-4-6-14(3)11-7-12(14)15(9-17-15)13(16)8-11/h5,11-12H,4,6-9H2,1-3H3/t11-,12-,14-,15-/m1/s1.
What are the key properties of (1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one?
(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one is sourced from PubChem (CID 134827983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).