[(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate

C29H35BrO6 — CID 54613248

IUPAC[(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate
SMILESC=C1CCC2C3(C)COC(c4ccccc4Br)OC3CCC2(C)C1C/C=C1/C(=O)OCC1OC(C)=O
InChIInChI=1S/C29H35BrO6/c1-17-9-12-24-28(3,21(17)11-10-20-23(35-18(2)31)15-33-26(20)32)14-13-25-29(24,4)16-34-27(36-25)19-7-5-6-8-22(19)30/h5-8,10,21,23-25,27H,1,9,11-16H2,2-4H3/b20-10+
InChIKeyHUAGMQRJUCSXRC-KEBDBYFISA-N
MW559.50 g/mol
LogP6.06
Rot. Bonds4

About [(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate

[(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate (PubChem CID 54613248) has the molecular formula C29H35BrO6 and a molecular weight of 559.50 g/mol. Its IUPAC name is [(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate
PubChem CID54613248
Molecular FormulaC29H35BrO6
Molecular Weight559.50 g/mol
Exact Mass558.16
IUPAC Name[(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate
SMILESC=C1CCC2C3(C)COC(c4ccccc4Br)OC3CCC2(C)C1C/C=C1/C(=O)OCC1OC(C)=O
InChIInChI=1S/C29H35BrO6/c1-17-9-12-24-28(3,21(17)11-10-20-23(35-18(2)31)15-33-26(20)32)14-13-25-29(24,4)16-34-27(36-25)19-7-5-6-8-22(19)30/h5-8,10,21,23-25,27H,1,9,11-16H2,2-4H3/b20-10+
InChIKeyHUAGMQRJUCSXRC-KEBDBYFISA-N
XLogP6.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate?
The IUPAC name of [(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate (CID 54613248) is [(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate?
The canonical SMILES for [(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate is C=C1CCC2C3(C)COC(c4ccccc4Br)OC3CCC2(C)C1C/C=C1/C(=O)OCC1OC(C)=O.
What is the InChIKey of [(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate?
The InChIKey is HUAGMQRJUCSXRC-KEBDBYFISA-N. The full InChI is InChI=1S/C29H35BrO6/c1-17-9-12-24-28(3,21(17)11-10-20-23(35-18(2)31)15-33-26(20)32)14-13-25-29(24,4)16-34-27(36-25)19-7-5-6-8-22(19)30/h5-8,10,21,23-25,27H,1,9,11-16H2,2-4H3/b20-10+.
What are the key properties of [(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate?
[(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate has a molecular weight of 559.50 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate is sourced from PubChem (CID 54613248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).