(1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one

C19H21BrO4 — CID 73356657

IUPAC(1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
SMILESCO[C@H]1C=C[C@H]2C/C=C\C[C@H](c3ccc(Br)cc3)OC(=O)C[C@@H]1O2
InChIInChI=1S/C19H21BrO4/c1-22-17-11-10-15-4-2-3-5-16(13-6-8-14(20)9-7-13)24-19(21)12-18(17)23-15/h2-3,6-11,15-18H,4-5,12H2,1H3/b3-2-/t15-,16-,17+,18+/m1/s1
InChIKeyUZBRBCKVYBARLH-VIKMZUAJSA-N
MW393.28 g/mol
LogP4.11
Rot. Bonds2

About (1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one

(1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one (PubChem CID 73356657) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is (1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one.

Molecular Properties

Compound Name(1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
PubChem CID73356657
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Name(1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
SMILESCO[C@H]1C=C[C@H]2C/C=C\C[C@H](c3ccc(Br)cc3)OC(=O)C[C@@H]1O2
InChIInChI=1S/C19H21BrO4/c1-22-17-11-10-15-4-2-3-5-16(13-6-8-14(20)9-7-13)24-19(21)12-18(17)23-15/h2-3,6-11,15-18H,4-5,12H2,1H3/b3-2-/t15-,16-,17+,18+/m1/s1
InChIKeyUZBRBCKVYBARLH-VIKMZUAJSA-N
XLogP4.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one?
The IUPAC name of (1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one (CID 73356657) is (1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one.
What is the SMILES notation for (1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one?
The canonical SMILES for (1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one is CO[C@H]1C=C[C@H]2C/C=C\C[C@H](c3ccc(Br)cc3)OC(=O)C[C@@H]1O2.
What is the InChIKey of (1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one?
The InChIKey is UZBRBCKVYBARLH-VIKMZUAJSA-N. The full InChI is InChI=1S/C19H21BrO4/c1-22-17-11-10-15-4-2-3-5-16(13-6-8-14(20)9-7-13)24-19(21)12-18(17)23-15/h2-3,6-11,15-18H,4-5,12H2,1H3/b3-2-/t15-,16-,17+,18+/m1/s1.
What are the key properties of (1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one?
(1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one has a molecular weight of 393.28 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one is sourced from PubChem (CID 73356657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).