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

C11H17BrO4 — CID 139039836

IUPAC(4aS,7R,9aR)-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-VHSKPIJISA-N
MW293.16 g/mol
LogP2.63
Rot. Bonds

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

(4aS,7R,9aR)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one (PubChem CID 139039836) has the molecular formula C11H17BrO4 and a molecular weight of 293.16 g/mol. Its IUPAC name is (4aS,7R,9aR)-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(4aS,7R,9aR)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
PubChem CID139039836
Molecular FormulaC11H17BrO4
Molecular Weight293.16 g/mol
Exact Mass292.03
IUPAC Name(4aS,7R,9aR)-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-VHSKPIJISA-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 (4aS,7R,9aR)-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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Related Compounds

(1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione
CID 10386046
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 71580669
(3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane
CID 44626954
(1R,4S,6R,10E,14S,16S,19R,21S,25E,29R)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 20704529
(1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 10346984
(1R,4S,6R,10E,14R,16R,19R,21S,25E,29R)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 20704349
(1R,2S,6R,7S)-2,7-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 11876871
(1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane
CID 135069288
3-bromo-6-ethynyl-2,2,6-trimethyloxane
CID 71390397
1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one
CID 11346007
(1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane
CID 163075541
(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1R,3S,6R,8R,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
CID 163190238

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,9aR)-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 (4aS,7R,9aR)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one (CID 139039836) is (4aS,7R,9aR)-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 (4aS,7R,9aR)-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 (4aS,7R,9aR)-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 (4aS,7R,9aR)-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-VHSKPIJISA-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 (4aS,7R,9aR)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one?
(4aS,7R,9aR)-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 (4aS,7R,9aR)-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 139039836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).