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

C13H16O2 — CID 1378749

IUPAC(2S,4S,4aR,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
SMILESC[C@H]1O[C@@H](C)[C@H]2Cc3ccccc3[C@H]2O1
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+/m0/s1
InChIKeySHWFPOIJJLMZKA-RBJBARPLSA-N
MW204.27 g/mol
LogP2.68
Rot. Bonds

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

(2S,4S,4aR,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine (PubChem CID 1378749) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (2S,4S,4aR,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2S,4S,4aR,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
PubChem CID1378749
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(2S,4S,4aR,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
SMILESC[C@H]1O[C@@H](C)[C@H]2Cc3ccccc3[C@H]2O1
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+/m0/s1
InChIKeySHWFPOIJJLMZKA-RBJBARPLSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aR,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine?
The IUPAC name of (2S,4S,4aR,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine (CID 1378749) is (2S,4S,4aR,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine.
What is the SMILES notation for (2S,4S,4aR,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine?
The canonical SMILES for (2S,4S,4aR,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine is C[C@H]1O[C@@H](C)[C@H]2Cc3ccccc3[C@H]2O1.
What is the InChIKey of (2S,4S,4aR,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine?
The InChIKey is SHWFPOIJJLMZKA-RBJBARPLSA-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+/m0/s1.
What are the key properties of (2S,4S,4aR,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine?
(2S,4S,4aR,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,4S,4aR,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine is sourced from PubChem (CID 1378749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).