hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate

C30H37BrO6 — CID 101434631

IUPAChex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate
SMILESC#CCCCCOC(=O)C(O[C@@H]1C[C@H]2[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C1)c1ccc(Br)cc1
InChIInChI=1S/C30H37BrO6/c1-3-4-5-9-18-35-30(34)29(22-12-14-24(31)15-13-22)37-25-19-23-11-8-6-7-10-21(2)36-28(33)17-16-27(32)26(23)20-25/h1,8,11-17,21,23,25-27,29,32H,4-7,9-10,18-20H2,2H3/b11-8+,17-16+/t21-,23+,25-,26+,27+,29?/m0/s1
InChIKeyZAISMAGMOLFRLS-NVJWLKJHSA-N
MW573.52 g/mol
LogP5.84
Rot. Bonds8

About hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate

hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate (PubChem CID 101434631) has the molecular formula C30H37BrO6 and a molecular weight of 573.52 g/mol. Its IUPAC name is hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate.

Molecular Properties

Compound Namehex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate
PubChem CID101434631
Molecular FormulaC30H37BrO6
Molecular Weight573.52 g/mol
Exact Mass572.18
IUPAC Namehex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate
SMILESC#CCCCCOC(=O)C(O[C@@H]1C[C@H]2[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C1)c1ccc(Br)cc1
InChIInChI=1S/C30H37BrO6/c1-3-4-5-9-18-35-30(34)29(22-12-14-24(31)15-13-22)37-25-19-23-11-8-6-7-10-21(2)36-28(33)17-16-27(32)26(23)20-25/h1,8,11-17,21,23,25-27,29,32H,4-7,9-10,18-20H2,2H3/b11-8+,17-16+/t21-,23+,25-,26+,27+,29?/m0/s1
InChIKeyZAISMAGMOLFRLS-NVJWLKJHSA-N
XLogP5.84
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.52
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate with MolForge

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Related Compounds

(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 7059495
(1S,2R,3E,7R,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11893225
(1R,2R,3E,7S,11E)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 70832428
(1R,2R,3Z,7S,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 18390293
(1S,2S,3Z,7R,11Z,13R,15R)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 24868510
(2R,3E,7S,11E,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 6364669
[(1R,2S,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate
CID 16678014
(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 5468580
5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid
CID 11603581
[(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate
CID 163983560
[(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 144604120
(3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one
CID 162811668

Frequently Asked Questions

What is the IUPAC name of hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate?
The IUPAC name of hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate (CID 101434631) is hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate.
What is the SMILES notation for hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate?
The canonical SMILES for hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate is C#CCCCCOC(=O)C(O[C@@H]1C[C@H]2[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C1)c1ccc(Br)cc1.
What is the InChIKey of hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate?
The InChIKey is ZAISMAGMOLFRLS-NVJWLKJHSA-N. The full InChI is InChI=1S/C30H37BrO6/c1-3-4-5-9-18-35-30(34)29(22-12-14-24(31)15-13-22)37-25-19-23-11-8-6-7-10-21(2)36-28(33)17-16-27(32)26(23)20-25/h1,8,11-17,21,23,25-27,29,32H,4-7,9-10,18-20H2,2H3/b11-8+,17-16+/t21-,23+,25-,26+,27+,29?/m0/s1.
What are the key properties of hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate?
hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate has a molecular weight of 573.52 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ynyl 2-(4-bromophenyl)-2-[[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl]oxy]acetate is sourced from PubChem (CID 101434631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).