(3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane

C12H20O — CID 102038580

IUPAC(3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane
SMILESC=CC[C@H]1C(C)(C)CCC[C@]12CO2
InChIInChI=1S/C12H20O/c1-4-6-10-11(2,3)7-5-8-12(10)9-13-12/h4,10H,1,5-9H2,2-3H3/t10-,12-/m0/s1
InChIKeyMONPUEZTZLGXCS-JQWIXIFHSA-N
MW180.29 g/mol
LogP3.16
Rot. Bonds2

About (3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane

(3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane (PubChem CID 102038580) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane
PubChem CID102038580
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane
SMILESC=CC[C@H]1C(C)(C)CCC[C@]12CO2
InChIInChI=1S/C12H20O/c1-4-6-10-11(2,3)7-5-8-12(10)9-13-12/h4,10H,1,5-9H2,2-3H3/t10-,12-/m0/s1
InChIKeyMONPUEZTZLGXCS-JQWIXIFHSA-N
XLogP3.16
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

8a-Methyl-3-prop-1-en-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-oxirane]
CID 163115290
4-Isopropenyl-4,7-dimethyl-1-oxaspiro[2.5]octane
CID 543441
Npc11947
CID 5362888
(1S,2S,4R)-1-ethenyl-4-(2-methoxypropan-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 139317185
4-But-3-enyl-1-oxaspiro[2.5]octane
CID 11480652
trans-5-Vinyl-5-methyloxaspiro[2,5]octane
CID 14891181
(3R,4S)-4-prop-2-enyl-1-oxaspiro[2.5]octane
CID 15937102
(4S)-4-but-3-enyl-1-oxaspiro[2.5]octane
CID 139248669
(4R,7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]octane
CID 45266814
5,5-Dimethyl-4-(3-methylbuta-1,3-dienyl)-1-oxaspiro[2.5]octane
CID 535154
2-Methyl-2-(2,2,4,4-tetramethylhept-6-enyl)oxirane
CID 22712633
(3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane
CID 57221138

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane?
The IUPAC name of (3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane (CID 102038580) is (3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane is C=CC[C@H]1C(C)(C)CCC[C@]12CO2.
What is the InChIKey of (3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane?
The InChIKey is MONPUEZTZLGXCS-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H20O/c1-4-6-10-11(2,3)7-5-8-12(10)9-13-12/h4,10H,1,5-9H2,2-3H3/t10-,12-/m0/s1.
What are the key properties of (3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane?
(3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane has a molecular weight of 180.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-5,5-dimethyl-4-prop-2-enyl-1-oxaspiro[2.5]octane is sourced from PubChem (CID 102038580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).