(1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]

C10H16O — CID 3034388

IUPAC(1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
SMILESCC1(C)[C@@H]2CC[C@@]3(CO3)[C@@H]1C2
InChIInChI=1S/C10H16O/c1-9(2)7-3-4-10(6-11-10)8(9)5-7/h7-8H,3-6H2,1-2H3/t7-,8-,10-/m1/s1
InChIKeyOUXAABAEPHHZPC-NQMVMOMDSA-N
MW152.24 g/mol
LogP2.21
Rot. Bonds

About (1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]

(1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane] (PubChem CID 3034388) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane].

Molecular Properties

Compound Name(1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
PubChem CID3034388
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
SMILESCC1(C)[C@@H]2CC[C@@]3(CO3)[C@@H]1C2
InChIInChI=1S/C10H16O/c1-9(2)7-3-4-10(6-11-10)8(9)5-7/h7-8H,3-6H2,1-2H3/t7-,8-,10-/m1/s1
InChIKeyOUXAABAEPHHZPC-NQMVMOMDSA-N
XLogP2.21
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
CID 11789400
2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
CID 23528933
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 51004058
(1S,2R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 91871275
(1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane]
CID 11322877
(1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 59952678
1',1'-dibromo-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]
CID 72961616
(1R,5S)-1',1'-dibromo-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]
CID 11438240
(1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 98059544
(1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane]
CID 139217638
2-(2-hydroxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
CID 130151891
CID 101109810
CID 101109810

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]?
The IUPAC name of (1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane] (CID 3034388) is (1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane].
What is the SMILES notation for (1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]?
The canonical SMILES for (1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane] is CC1(C)[C@@H]2CC[C@@]3(CO3)[C@@H]1C2.
What is the InChIKey of (1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]?
The InChIKey is OUXAABAEPHHZPC-NQMVMOMDSA-N. The full InChI is InChI=1S/C10H16O/c1-9(2)7-3-4-10(6-11-10)8(9)5-7/h7-8H,3-6H2,1-2H3/t7-,8-,10-/m1/s1.
What are the key properties of (1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]?
(1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane] has a molecular weight of 152.24 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane] is sourced from PubChem (CID 3034388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).