(4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium

C12H22NO+ — CID 162401354

IUPAC(4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium
SMILESCC1=[NH+]C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O1
InChIInChI=1S/C12H21NO/c1-8-5-6-10-11(7-8)14-9(2)13-12(10,3)4/h8,10-11H,5-7H2,1-4H3/p+1/t8-,10-,11-/m1/s1
InChIKeyLQCDMDCZVVVXFB-FBIMIBRVSA-O
MW196.31 g/mol
LogP1.10
Rot. Bonds

About (4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium

(4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium (PubChem CID 162401354) has the molecular formula C12H22NO+ and a molecular weight of 196.31 g/mol. Its IUPAC name is (4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name(4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium
PubChem CID162401354
Molecular FormulaC12H22NO+
Molecular Weight196.31 g/mol
Exact Mass196.17
IUPAC Name(4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium
SMILESCC1=[NH+]C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O1
InChIInChI=1S/C12H21NO/c1-8-5-6-10-11(7-8)14-9(2)13-12(10,3)4/h8,10-11H,5-7H2,1-4H3/p+1/t8-,10-,11-/m1/s1
InChIKeyLQCDMDCZVVVXFB-FBIMIBRVSA-O
XLogP1.10
TPSA23.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium?
The IUPAC name of (4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium (CID 162401354) is (4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium.
What is the SMILES notation for (4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium?
The canonical SMILES for (4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium is CC1=[NH+]C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O1.
What is the InChIKey of (4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium?
The InChIKey is LQCDMDCZVVVXFB-FBIMIBRVSA-O. The full InChI is InChI=1S/C12H21NO/c1-8-5-6-10-11(7-8)14-9(2)13-12(10,3)4/h8,10-11H,5-7H2,1-4H3/p+1/t8-,10-,11-/m1/s1.
What are the key properties of (4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium?
(4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium has a molecular weight of 196.31 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium is sourced from PubChem (CID 162401354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).