(7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine

C12H22O2 — CID 139468035

IUPAC(7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESCCC1OC(C)C2CC[C@@H](C)CC2O1
InChIInChI=1S/C12H22O2/c1-4-12-13-9(3)10-6-5-8(2)7-11(10)14-12/h8-12H,4-7H2,1-3H3/t8-,9?,10?,11?,12?/m1/s1
InChIKeyJNGJWTJFBLAEEY-AAWJQDODSA-N
MW198.31 g/mol
LogP2.96
Rot. Bonds1

About (7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine

(7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (PubChem CID 139468035) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.

Molecular Properties

Compound Name(7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
PubChem CID139468035
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESCCC1OC(C)C2CC[C@@H](C)CC2O1
InChIInChI=1S/C12H22O2/c1-4-12-13-9(3)10-6-5-8(2)7-11(10)14-12/h8-12H,4-7H2,1-3H3/t8-,9?,10?,11?,12?/m1/s1
InChIKeyJNGJWTJFBLAEEY-AAWJQDODSA-N
XLogP2.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The IUPAC name of (7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (CID 139468035) is (7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.
What is the SMILES notation for (7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The canonical SMILES for (7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is CCC1OC(C)C2CC[C@@H](C)CC2O1.
What is the InChIKey of (7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The InChIKey is JNGJWTJFBLAEEY-AAWJQDODSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-12-13-9(3)10-6-5-8(2)7-11(10)14-12/h8-12H,4-7H2,1-3H3/t8-,9?,10?,11?,12?/m1/s1.
What are the key properties of (7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
(7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine has a molecular weight of 198.31 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-ethyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is sourced from PubChem (CID 139468035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).