(3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane

C8H14O2 — CID 58359319

IUPAC(3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane
SMILES[2H]C[C@H]1OCC[C@@]2(CO2)[C@@H]1C
InChIInChI=1S/C8H14O2/c1-6-7(2)9-4-3-8(6)5-10-8/h6-7H,3-5H2,1-2H3/t6-,7-,8-/m1/s1/i2D
InChIKeyZYTKRHKGVBFDHD-WSMKMTLZSA-N
MW143.20 g/mol
LogP1.20
Rot. Bonds1

About (3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane

(3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane (PubChem CID 58359319) has the molecular formula C8H14O2 and a molecular weight of 143.20 g/mol. Its IUPAC name is (3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name(3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane
PubChem CID58359319
Molecular FormulaC8H14O2
Molecular Weight143.20 g/mol
Exact Mass143.11
IUPAC Name(3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane
SMILES[2H]C[C@H]1OCC[C@@]2(CO2)[C@@H]1C
InChIInChI=1S/C8H14O2/c1-6-7(2)9-4-3-8(6)5-10-8/h6-7H,3-5H2,1-2H3/t6-,7-,8-/m1/s1/i2D
InChIKeyZYTKRHKGVBFDHD-WSMKMTLZSA-N
XLogP1.20
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.20
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dimethyl-1,6-dioxaspiro[2.5]octane;ethane
CID 142311739
4-Cyclopropyloxy-3-propan-2-yloxane
CID 172488115
4-Ethoxy-3-propan-2-yloxane
CID 172488559
4-Methoxy-2,3,4,6-tetramethyloxane
CID 57857209
(5R,7S)-5,7-dimethyl-1,6-dioxaspiro[2.5]octane
CID 59469426
(2S,3S,4R)-4-methoxy-2,3,4,6-tetramethyloxane
CID 59653460
3,4-Dimethoxy-2,4,5,6-tetramethyloxane
CID 60023597
5,7-Dimethyl-1,6-dioxaspiro[2.5]octane
CID 72294456
4,5-Dimethyl-1,6-dioxaspiro[2.5]octane
CID 76733277
2-[2-Ethyl-2-(3-ethylpentoxy)butyl]oxirane
CID 88863830
2-[2-Ethyl-2-(4-ethylhexan-2-yloxy)butyl]oxirane
CID 88863832
(5S)-5,7-dimethyl-1,6-dioxaspiro[2.5]octane
CID 88997491

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane?
The IUPAC name of (3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane (CID 58359319) is (3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane.
What is the SMILES notation for (3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane?
The canonical SMILES for (3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane is [2H]C[C@H]1OCC[C@@]2(CO2)[C@@H]1C.
What is the InChIKey of (3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane?
The InChIKey is ZYTKRHKGVBFDHD-WSMKMTLZSA-N. The full InChI is InChI=1S/C8H14O2/c1-6-7(2)9-4-3-8(6)5-10-8/h6-7H,3-5H2,1-2H3/t6-,7-,8-/m1/s1/i2D.
What are the key properties of (3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane?
(3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane has a molecular weight of 143.20 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-(deuteriomethyl)-4-methyl-1,6-dioxaspiro[2.5]octane is sourced from PubChem (CID 58359319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).