(2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine

C13H16O2 — CID 99128878

IUPAC(2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
SMILESC[C@@H]1O[C@@H]2c3ccccc3C[C@H]2[C@@H](C)O1
InChIInChI=1S/C13H16O2/c1-8-12-7-10-5-3-4-6-11(10)13(12)15-9(2)14-8/h3-6,8-9,12-13H,7H2,1-2H3/t8-,9+,12+,13-/m1/s1
InChIKeySHWFPOIJJLMZKA-FIDNZITISA-N
MW204.27 g/mol
LogP2.68
Rot. Bonds

About (2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine

(2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine (PubChem CID 99128878) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
PubChem CID99128878
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
SMILESC[C@@H]1O[C@@H]2c3ccccc3C[C@H]2[C@@H](C)O1
InChIInChI=1S/C13H16O2/c1-8-12-7-10-5-3-4-6-11(10)13(12)15-9(2)14-8/h3-6,8-9,12-13H,7H2,1-2H3/t8-,9+,12+,13-/m1/s1
InChIKeySHWFPOIJJLMZKA-FIDNZITISA-N
XLogP2.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine with MolForge

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Related Compounds

(2S,4aS,9bR)-2-methyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
CID 11903995
2,4-dimethyl-5-(2-methylphenyl)-1,3-dioxolane
CID 118140942
(1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 6429796
(1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene
CID 102463756
2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol
CID 98170311
(1S)-1-methyl-2,3-dihydro-1H-inden-2-ol
CID 89059414
(1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile
CID 125489915
(1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene
CID 125180810
9-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 132992798
[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methanamine
CID 96542205
(1R)-2-methyl-2,3-dihydro-1H-inden-1-amine
CID 55285370
(2S,4S,5R,6S)-2,4,5-trimethyl-6-phenyl-1,3-dioxane
CID 132539210

Frequently Asked Questions

What is the IUPAC name of (2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine?
The IUPAC name of (2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine (CID 99128878) is (2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine.
What is the SMILES notation for (2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine?
The canonical SMILES for (2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine is C[C@@H]1O[C@@H]2c3ccccc3C[C@H]2[C@@H](C)O1.
What is the InChIKey of (2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine?
The InChIKey is SHWFPOIJJLMZKA-FIDNZITISA-N. The full InChI is InChI=1S/C13H16O2/c1-8-12-7-10-5-3-4-6-11(10)13(12)15-9(2)14-8/h3-6,8-9,12-13H,7H2,1-2H3/t8-,9+,12+,13-/m1/s1.
What are the key properties of (2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine?
(2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine has a molecular weight of 204.27 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine is sourced from PubChem (CID 99128878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).