(4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one

C11H17BrO4 — CID 11415132

IUPAC(4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
SMILESCC1(C)O[C@@H]2COC(=O)O[C@@]2(C)CC[C@H]1Br
InChIInChI=1S/C11H17BrO4/c1-10(2)7(12)4-5-11(3)8(15-10)6-14-9(13)16-11/h7-8H,4-6H2,1-3H3/t7-,8-,11+/m1/s1
InChIKeyABDYBBXBXTVXSO-XLDPMVHQSA-N
MW293.16 g/mol
LogP2.63
Rot. Bonds

About (4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one

(4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one (PubChem CID 11415132) has the molecular formula C11H17BrO4 and a molecular weight of 293.16 g/mol. Its IUPAC name is (4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one.

Molecular Properties

Compound Name(4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
PubChem CID11415132
Molecular FormulaC11H17BrO4
Molecular Weight293.16 g/mol
Exact Mass292.03
IUPAC Name(4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
SMILESCC1(C)O[C@@H]2COC(=O)O[C@@]2(C)CC[C@H]1Br
InChIInChI=1S/C11H17BrO4/c1-10(2)7(12)4-5-11(3)8(15-10)6-14-9(13)16-11/h7-8H,4-6H2,1-3H3/t7-,8-,11+/m1/s1
InChIKeyABDYBBXBXTVXSO-XLDPMVHQSA-N
XLogP2.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one?
The IUPAC name of (4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one (CID 11415132) is (4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one.
What is the SMILES notation for (4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one?
The canonical SMILES for (4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one is CC1(C)O[C@@H]2COC(=O)O[C@@]2(C)CC[C@H]1Br.
What is the InChIKey of (4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one?
The InChIKey is ABDYBBXBXTVXSO-XLDPMVHQSA-N. The full InChI is InChI=1S/C11H17BrO4/c1-10(2)7(12)4-5-11(3)8(15-10)6-14-9(13)16-11/h7-8H,4-6H2,1-3H3/t7-,8-,11+/m1/s1.
What are the key properties of (4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one?
(4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one has a molecular weight of 293.16 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one is sourced from PubChem (CID 11415132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).