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

C16H28O2 — CID 98134522

IUPAC(2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane
SMILESCC1=C[C@@H](C)[C@@](C)([C@H]2O[C@H](C)CC(C)(C)O2)CC1
InChIInChI=1S/C16H28O2/c1-11-7-8-16(6,12(2)9-11)14-17-13(3)10-15(4,5)18-14/h9,12-14H,7-8,10H2,1-6H3/t12-,13-,14+,16+/m1/s1
InChIKeySCSBONVORAHFCA-NYTXWWLZSA-N
MW252.40 g/mol
LogP4.30
Rot. Bonds1

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

(2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane (PubChem CID 98134522) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name(2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane
PubChem CID98134522
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane
SMILESCC1=C[C@@H](C)[C@@](C)([C@H]2O[C@H](C)CC(C)(C)O2)CC1
InChIInChI=1S/C16H28O2/c1-11-7-8-16(6,12(2)9-11)14-17-13(3)10-15(4,5)18-14/h9,12-14H,7-8,10H2,1-6H3/t12-,13-,14+,16+/m1/s1
InChIKeySCSBONVORAHFCA-NYTXWWLZSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5S)-2,2,4,8-tetramethyl-1,3-dioxaspiro[4.4]non-8-ene
CID 101333068
(3S)-1-[(1R,2S)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol
CID 6575427
(3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol
CID 7061313
(1R)-1,4,4,7-tetramethyl-2,3,3a,5a,8,9-hexahydro-1H-cyclopenta[c][1]benzofuran
CID 91747468
(2S,6R)-2-[(1R)-cyclohex-3-en-1-yl]-4,4,6-trimethyl-1,3-dioxane
CID 6555000
(4R,6S)-4-chloro-2,2,6-trimethyloxane
CID 131845462
(1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one
CID 11990875
(2R,6S)-4,4,6-trimethyl-2-octyl-1,3-dioxane
CID 98092863
4,10,12,12-tetramethyl-11-oxatricyclo[5.3.2.01,6]dodeca-4,9-diene
CID 162995707
N,N,2-trimethyl-2-[(2S,6R)-4,4,6-trimethyl-1,3-dioxan-2-yl]propan-1-amine
CID 738468
2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate
CID 121237537
2,2-dimethyl-4-(4-methylphenyl)oxetane
CID 12731994

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane?
The IUPAC name of (2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane (CID 98134522) is (2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane.
What is the SMILES notation for (2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane?
The canonical SMILES for (2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane is CC1=C[C@@H](C)[C@@](C)([C@H]2O[C@H](C)CC(C)(C)O2)CC1.
What is the InChIKey of (2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane?
The InChIKey is SCSBONVORAHFCA-NYTXWWLZSA-N. The full InChI is InChI=1S/C16H28O2/c1-11-7-8-16(6,12(2)9-11)14-17-13(3)10-15(4,5)18-14/h9,12-14H,7-8,10H2,1-6H3/t12-,13-,14+,16+/m1/s1.
What are the key properties of (2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane?
(2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane has a molecular weight of 252.40 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4,4,6-trimethyl-2-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]-1,3-dioxane is sourced from PubChem (CID 98134522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).