(2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane

C15H26O2 — CID 98188712

IUPAC(2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane
SMILESCC1=C[C@@H](C)[C@@H]([C@H]2O[C@@H](C)C(C)(C)O2)[C@H](C)C1
InChIInChI=1S/C15H26O2/c1-9-7-10(2)13(11(3)8-9)14-16-12(4)15(5,6)17-14/h7,10-14H,8H2,1-6H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyDBIIWUMZCRECQE-RGDJUOJXSA-N
MW238.37 g/mol
LogP3.76
Rot. Bonds1

About (2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane

(2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane (PubChem CID 98188712) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane.

Molecular Properties

Compound Name(2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane
PubChem CID98188712
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane
SMILESCC1=C[C@@H](C)[C@@H]([C@H]2O[C@@H](C)C(C)(C)O2)[C@H](C)C1
InChIInChI=1S/C15H26O2/c1-9-7-10(2)13(11(3)8-9)14-16-12(4)15(5,6)17-14/h7,10-14H,8H2,1-6H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyDBIIWUMZCRECQE-RGDJUOJXSA-N
XLogP3.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane with MolForge

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Related Compounds

(2R,4S)-4-methyl-2-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxane
CID 11900413
(2R,4R)-4-(chloromethyl)-2-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 11900414
4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane
CID 3115175
1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine
CID 25276905
1,3,4,5-tetramethylcyclohexene
CID 12751050
1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 23881760
N-methyl-1-[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 7302881
5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol
CID 130142788
(1S,4aR,8S,8aR)-2,2,6,8-tetramethyl-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-1-ol
CID 156780763
(3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene
CID 58150819
(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 7373245
(1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile
CID 11899238

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane?
The IUPAC name of (2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane (CID 98188712) is (2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane.
What is the SMILES notation for (2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane?
The canonical SMILES for (2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane is CC1=C[C@@H](C)[C@@H]([C@H]2O[C@@H](C)C(C)(C)O2)[C@H](C)C1.
What is the InChIKey of (2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane?
The InChIKey is DBIIWUMZCRECQE-RGDJUOJXSA-N. The full InChI is InChI=1S/C15H26O2/c1-9-7-10(2)13(11(3)8-9)14-16-12(4)15(5,6)17-14/h7,10-14H,8H2,1-6H3/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of (2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane?
(2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane has a molecular weight of 238.37 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane is sourced from PubChem (CID 98188712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).