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

C14H26O2 — CID 139467586

IUPAC(7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESCC1OC(C(C)(C)C)OC2C[C@H](C)CCC12
InChIInChI=1S/C14H26O2/c1-9-6-7-11-10(2)15-13(14(3,4)5)16-12(11)8-9/h9-13H,6-8H2,1-5H3/t9-,10?,11?,12?,13?/m1/s1
InChIKeyXDMMPFNBDAZKQA-HIVKSXORSA-N
MW226.36 g/mol
LogP3.60
Rot. Bonds

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

(7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (PubChem CID 139467586) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.

Molecular Properties

Compound Name(7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
PubChem CID139467586
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESCC1OC(C(C)(C)C)OC2C[C@H](C)CCC12
InChIInChI=1S/C14H26O2/c1-9-6-7-11-10(2)15-13(14(3,4)5)16-12(11)8-9/h9-13H,6-8H2,1-5H3/t9-,10?,11?,12?,13?/m1/s1
InChIKeyXDMMPFNBDAZKQA-HIVKSXORSA-N
XLogP3.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The IUPAC name of (7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (CID 139467586) is (7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.
What is the SMILES notation for (7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The canonical SMILES for (7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is CC1OC(C(C)(C)C)OC2C[C@H](C)CCC12.
What is the InChIKey of (7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The InChIKey is XDMMPFNBDAZKQA-HIVKSXORSA-N. The full InChI is InChI=1S/C14H26O2/c1-9-6-7-11-10(2)15-13(14(3,4)5)16-12(11)8-9/h9-13H,6-8H2,1-5H3/t9-,10?,11?,12?,13?/m1/s1.
What are the key properties of (7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
(7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine has a molecular weight of 226.36 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-tert-butyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is sourced from PubChem (CID 139467586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).