(4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine

C12H20O2 — CID 13438326

IUPAC(4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine
SMILESC1CC[C@H]2C[C@@H]3OCCO[C@@H]3C[C@H]2C1
InChIInChI=1S/C12H20O2/c1-2-4-10-8-12-11(7-9(10)3-1)13-5-6-14-12/h9-12H,1-8H2/t9-,10+,11-,12+
InChIKeyXUZMEWDLVJVWIV-BKUVIOGVSA-N
MW196.29 g/mol
LogP2.37
Rot. Bonds

About (4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine

(4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine (PubChem CID 13438326) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine.

Molecular Properties

Compound Name(4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine
PubChem CID13438326
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine
SMILESC1CC[C@H]2C[C@@H]3OCCO[C@@H]3C[C@H]2C1
InChIInChI=1S/C12H20O2/c1-2-4-10-8-12-11(7-9(10)3-1)13-5-6-14-12/h9-12H,1-8H2/t9-,10+,11-,12+
InChIKeyXUZMEWDLVJVWIV-BKUVIOGVSA-N
XLogP2.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine?
The IUPAC name of (4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine (CID 13438326) is (4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine.
What is the SMILES notation for (4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine?
The canonical SMILES for (4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine is C1CC[C@H]2C[C@@H]3OCCO[C@@H]3C[C@H]2C1.
What is the InChIKey of (4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine?
The InChIKey is XUZMEWDLVJVWIV-BKUVIOGVSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-4-10-8-12-11(7-9(10)3-1)13-5-6-14-12/h9-12H,1-8H2/t9-,10+,11-,12+.
What are the key properties of (4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine?
(4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine has a molecular weight of 196.29 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine is sourced from PubChem (CID 13438326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).