(2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine

C11H16O4 — CID 10353126

IUPAC(2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESC#CC[C@H]1O[C@H](C)O[C@@H]2CO[C@H](C)O[C@H]12
InChIInChI=1S/C11H16O4/c1-4-5-9-11-10(14-8(3)13-9)6-12-7(2)15-11/h1,7-11H,5-6H2,2-3H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyDJORDKZCKVPGEG-FBDQPXRJSA-N
MW212.24 g/mol
LogP0.90
Rot. Bonds1

About (2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine

(2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (PubChem CID 10353126) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine.

Molecular Properties

Compound Name(2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
PubChem CID10353126
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESC#CC[C@H]1O[C@H](C)O[C@@H]2CO[C@H](C)O[C@H]12
InChIInChI=1S/C11H16O4/c1-4-5-9-11-10(14-8(3)13-9)6-12-7(2)15-11/h1,7-11H,5-6H2,2-3H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyDJORDKZCKVPGEG-FBDQPXRJSA-N
XLogP0.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The IUPAC name of (2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (CID 10353126) is (2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine.
What is the SMILES notation for (2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The canonical SMILES for (2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is C#CC[C@H]1O[C@H](C)O[C@@H]2CO[C@H](C)O[C@H]12.
What is the InChIKey of (2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The InChIKey is DJORDKZCKVPGEG-FBDQPXRJSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-5-9-11-10(14-8(3)13-9)6-12-7(2)15-11/h1,7-11H,5-6H2,2-3H3/t7-,8-,9+,10+,11+/m0/s1.
What are the key properties of (2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
(2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine has a molecular weight of 212.24 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aR,6S,8aR)-2,6-dimethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is sourced from PubChem (CID 10353126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).