[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate

C26H25BrO6 — CID 127050388

IUPAC[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1coc(-c3ccc(Br)cc3)c1)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C26H25BrO6/c1-15-20-10-5-16(4-3-11-26(2)23(33-26)22(20)32-24(15)28)13-31-25(29)18-12-21(30-14-18)17-6-8-19(27)9-7-17/h4,6-9,12,14,20,22-23H,1,3,5,10-11,13H2,2H3/b16-4-/t20-,22-,23-,26+/m0/s1
InChIKeyORAHLGXRHCHPEQ-LLWNRSMGSA-N
MW513.38 g/mol
LogP5.62
Rot. Bonds4

About [(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate

[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate (PubChem CID 127050388) has the molecular formula C26H25BrO6 and a molecular weight of 513.38 g/mol. Its IUPAC name is [(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate
PubChem CID127050388
Molecular FormulaC26H25BrO6
Molecular Weight513.38 g/mol
Exact Mass512.08
IUPAC Name[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1coc(-c3ccc(Br)cc3)c1)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C26H25BrO6/c1-15-20-10-5-16(4-3-11-26(2)23(33-26)22(20)32-24(15)28)13-31-25(29)18-12-21(30-14-18)17-6-8-19(27)9-7-17/h4,6-9,12,14,20,22-23H,1,3,5,10-11,13H2,2H3/b16-4-/t20-,22-,23-,26+/m0/s1
InChIKeyORAHLGXRHCHPEQ-LLWNRSMGSA-N
XLogP5.62
TPSA78.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.38
LogP ≤ 55.62
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate
CID 123837632
[(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbamate
CID 86567512
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[10-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]decyl]carbamate
CID 121390733
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[8-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]octyl]carbamate
CID 121390743
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate
CID 155810362
3-O-[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl] 1-O-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] propanedioate
CID 140938687
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate
CID 155567271
2-(dimethylamino)ethyl [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbonate
CID 123623273
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 12-aminododecanoate
CID 87724883
[(1S,2S,4R,7E,11S)-4,12,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[8-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]octyl]carbamate
CID 145095806
[(1S,2S,4R,7E,11S,12R)-12-[(dimethylamino)methyl]-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbonate
CID 155814964
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 155805748

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate?
The IUPAC name of [(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate (CID 127050388) is [(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate.
What is the SMILES notation for [(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate?
The canonical SMILES for [(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1coc(-c3ccc(Br)cc3)c1)=C/CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate?
The InChIKey is ORAHLGXRHCHPEQ-LLWNRSMGSA-N. The full InChI is InChI=1S/C26H25BrO6/c1-15-20-10-5-16(4-3-11-26(2)23(33-26)22(20)32-24(15)28)13-31-25(29)18-12-21(30-14-18)17-6-8-19(27)9-7-17/h4,6-9,12,14,20,22-23H,1,3,5,10-11,13H2,2H3/b16-4-/t20-,22-,23-,26+/m0/s1.
What are the key properties of [(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate?
[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate has a molecular weight of 513.38 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate is sourced from PubChem (CID 127050388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).