(6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane

C16H30 — CID 139233781

IUPAC(6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane
SMILES[2H]CCC1(C[2H])CC2(C[C@H](C)CC[C@H]2C(C)C)C1
InChIInChI=1S/C16H30/c1-6-15(5)10-16(11-15)9-13(4)7-8-14(16)12(2)3/h12-14H,6-11H2,1-5H3/t13-,14+,15?,16?/m1/s1/i1D,5D
InChIKeyZADPXMOUIRASGJ-JGXOGBMESA-N
MW224.43 g/mol
LogP5.28
Rot. Bonds4

About (6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane

(6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane (PubChem CID 139233781) has the molecular formula C16H30 and a molecular weight of 224.43 g/mol. Its IUPAC name is (6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane.

Molecular Properties

Compound Name(6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane
PubChem CID139233781
Molecular FormulaC16H30
Molecular Weight224.43 g/mol
Exact Mass224.25
IUPAC Name(6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane
SMILES[2H]CCC1(C[2H])CC2(C[C@H](C)CC[C@H]2C(C)C)C1
InChIInChI=1S/C16H30/c1-6-15(5)10-16(11-15)9-13(4)7-8-14(16)12(2)3/h12-14H,6-11H2,1-5H3/t13-,14+,15?,16?/m1/s1/i1D,5D
InChIKeyZADPXMOUIRASGJ-JGXOGBMESA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.43
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Pinane
CID 10129
Pinane, cis-(+)-
CID 10953595
cis-Pinane
CID 10969850
(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptane
CID 17755566
(+-)-cis-Pinane
CID 6429433
(1R,2R,5R)-2,6,6-Trimethylbicyclo[3.1.1]heptane
CID 11051725
2-Butyl-1,1,3-trimethylcyclohexane
CID 549926
Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-, (1alpha,2beta,5alpha)-
CID 12314300
1-Isopropyl-1,4,5-trimethylcyclohexane
CID 252330
1,1,2,3-Tetramethylcyclohexane
CID 549623
Cyclohexane, 2-ethyl-1,1,3-trimethyl-
CID 549923
1,1,3,4-Tetramethylcyclohexane
CID 15102861

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane?
The IUPAC name of (6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane (CID 139233781) is (6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane.
What is the SMILES notation for (6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane?
The canonical SMILES for (6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane is [2H]CCC1(C[2H])CC2(C[C@H](C)CC[C@H]2C(C)C)C1.
What is the InChIKey of (6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane?
The InChIKey is ZADPXMOUIRASGJ-JGXOGBMESA-N. The full InChI is InChI=1S/C16H30/c1-6-15(5)10-16(11-15)9-13(4)7-8-14(16)12(2)3/h12-14H,6-11H2,1-5H3/t13-,14+,15?,16?/m1/s1/i1D,5D.
What are the key properties of (6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane?
(6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane has a molecular weight of 224.43 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-2-(2-deuterioethyl)-2-(deuteriomethyl)-6-methyl-9-propan-2-ylspiro[3.5]nonane is sourced from PubChem (CID 139233781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).